Sulfoisophthalic acid
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Basic information
- CAS
22326-31-4- Standard SMILES
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1- InChIKey
CARJPEPCULYFFP-UHFFFAOYSA-N- Molecular formula
- C8H6O7S
- Average molar mass
- 246.2 g/mol
- Monoisotopic mass
- 245.98342353
Overview
5-Sulfo-1,3-benzenedicarboxylic acid is a sulfobenzoic acid.
Names & identifiers
- Preferred name
- Sulfoisophthalic acid
- IUPAC
- 5-sulfobenzene-1,3-dicarboxylic acid
- English name
- 5-Sulfoisophthalic acid
- Molecular formula
- C8H6O7S
- Molecular weight
- 246.19
Names & synonyms
5-Sulfoisophthalic acid22326-31-4sulfoisophthalic acid826FR8A3IPRefChem:889577244-912-95-sulfobenzene-1,3-dicarboxylic acid5-Sulphoisophthalic acid5-Sulfoisophthalicacid5-Sulfo-1,3-benzenedicarboxylic acid1,3-Benzenedicarboxylic acid, 5-sulfo-Isophthalic acid, 5-sulfo-
Show more names
5-SIPABrn 27421735-sulfo-isophthalicacim-Phthalic-5-sulfonic acid5- sulfonyl terephthalic acid5-SULFAISOPHALIC ACID (5-SIPA)5-SULFOISOPHTHALIC ACID (SIPA)
Monopotassium 5-sulfoisophthalateCHEMBL165399MFCD000667885-Sulfo-1,3-benzenedicarboxylic acid, monopotassium salt1,3-Benzenedicarboxylic acid, 5-sulfo-, monopotassium salt1,3-Benzenedicarboxylic acid, 5-sulfo-, potassium salt (1:1)3,5-dicarboxybenzenesulfonic acidEINECS 244-912-9
Database identifiers
- CAS
22326-31-4、46728-71-6- PubChem CID
- 80714
- DTXSID
DTXSID8045064- ChEMBL
CHEMBL165399- ChEBI
CHEBI:174269- UNII
- 826FR8A3IP
- EC Number
- 244-912-9
- Nikkaji
- J27.681B
Properties
Computed structural propertiesFilling in
- XLogP
- -0.3
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 371
Experimental & physicochemical properties
Melting Point258 °C
Physical Description
Dry Powder
Solid
Collision Cross Section147.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5044819]
Physicochemical properties
- Melting point
- 258 °C · 258 °C
- Boiling point
- 359.19 °C · 359.19°C (rough estimate)
- Density
- 1.8097 · 1.8097 (rough estimate)
- refractive index
- 1.655 · 1.6550 (estimate)
- pka
- -1.37 · -1.37±0.30(Predicted)
- form
- Crystalline
- CAS DataBase Reference
- 22326 · 22326-31-4(CAS DataBase Reference)
- FDA UNII
- 826 FR8A3IP · 826FR8A3IP
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
1,3-Benzenedicarboxylic acid, 5-sulfo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzenedicarboxylic acid, 5-sulfo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 15-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12573
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- C
- hazard_note
- Harmful/Corrosive
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
U.S. Production2023: <50,000 lb
General Manufacturing Information
1,3-Benzenedicarboxylic acid, 5-sulfo-: ACTIVE
1,3-Benzenedicarboxylic acid, 5-sulfo-, potassium salt (1:1): INACTIVE
Applications
Uses5-Sulfoisophthalic acid is used as a ligand in the synthesis of MOF materials, as well as in the synthesis of isophthalic acid derivatives such as SIPM, SIPE, and SSIPA. It can also be used as a raw material and intermediate for pharmaceuticals, pesticides, and other products.
Additional notes
DefinitionChEBI: 5-Sulfo-1,3-benzenedicarboxylic acid is a sulfobenzoic acid.
Related reactions
1 records
Compound notes
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