alpha-Sulfophenylacetic acid
Basic information
- CAS
41360-32-1- Standard SMILES
O=C(O)C(c1ccccc1)S(=O)(=O)O- InChIKey
USNMCXDGQQVYSW-UHFFFAOYSA-N- Molecular formula
- C8H8O5S
- Average molar mass
- 216.21 g/mol
- Monoisotopic mass
- 216.00924453
Overview
Alpha-sulfophenylacetic acid is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. It is a member of phenylacetic acids and an organosulfonic acid. It is functionally related to a phenylacetic acid. It is a conjugate acid of an alpha-sulfophenylacetate.
Names & identifiers
- Preferred name
- alpha-Sulfophenylacetic acid
- IUPAC
- 2-phenyl-2-sulfoacetic acid
- English name
- alpha-Sulfophenylacetic acid
- Molecular formula
- C8H8O5S
- Molecular weight
- 216.21
Names & synonyms
2-phenyl-2-sulfoacetic acidalpha-Sulfophenylacetic acidPHENYL(SULFO)ACETIC ACIDCHEBI:225282alpha-sulphophenylacetic acidDTXSID30328744RefChem:111393DTXCID00279850963-213-641360-32-1Benzeneacetic acid, a-sulfo-D-Sulfophenylaceticacid
Show more names
α-Sulfophenylacetic acid2-Sulfophenylacetic AcidA-SULFOPHENYLACETIC ACIDSulbenicillin Impurity 62-phenyl-2-sulfoaceticaciD-SFA 15% aqueouse solutionAlpha-Phenylsulfoacetic Acid2-(2-sulfophenyl)acetic acid
D-Sulfophenylacetic acidMFCD09952336Epitope ID:120380CHEMBL8033339925-38-7SCHEMBL11166146BDBM14677AS-16021
Database identifiers
- CAS
41360-32-1- PubChem CID
- 413605
- DTXSID
DTXSID30328744
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Melting point
- 225 °C · 225 °C
- Density
- 1.587 · 1.587±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- -0.12 · -0.12±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Applications
UsesAlpha-sulfophenylacetic acid
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Alpha-sulfophenylacetic acid is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. It is an organosulfonic acid and a member of phenylacetic acids. It is functionally related to a phenylacetic acid. It is a conjugate acid of an alpha-sulfophenylacetate.
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Related reactions
3 records
Compound notes
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