4-(Fluorosulfonyl)benzoic acid
Basic information
- CAS
455-26-5- Standard SMILES
O=C(O)c1ccc(S(=O)(=O)F)cc1- InChIKey
DJUJJHDCOUPERR-UHFFFAOYSA-N- Molecular formula
- C7H5FO4S
- Average molar mass
- 204.18 g/mol
- Monoisotopic mass
- 203.98925797
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-(Fluorosulfonyl)benzoic acid
- IUPAC
- 4-fluorosulfonylbenzoic acid
- English name
- 4-(Fluorosulfonyl)benzoic acid
- Molecular formula
- C7H5FO4S
- Molecular weight
- 204.18
Names & synonyms
4-(Fluorosulfonyl)benzoic acid455-26-54-FSB acidDTXSID00196533RefChem:97456DTXCID40119024207-243-34-fluorosulfonylbenzoic acidMFCD000074204-(Fluorosulphonyl)benzoic acidEINECS 207-243-3p-fluor-osulfonylbenzoic acid
Show more names
Benzoic acid, 4-(fluorosulfonyl)-4-(fluorosulfonylacyl)benzenemacetic acid4-(fluorosulfonyl)benzoic acid - [AC78441]4-(fluorosulphonyl)benzoic acid4-(fluorosulfonyl)benzoic acid
4-(fluorosulfonyl)- Benzoic acid4-(Fluorosulfonyl)benzoic acid, 95%AKOS001025676VS-0068D769504-fluorosulfonylbenzoic acFT-06321564-(fluorosulfonyl)benzoate
Database identifiers
- CAS
455-26-5- PubChem CID
- 67998
- DTXSID
DTXSID00196533- ChEMBL
CHEMBL101626- EC Number
- 207-243-3
- Nikkaji
- J124.133H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 272 · 272-273 °C (lit.)
- Boiling point
- 335.3 · 335.3±25.0 °C(Predicted)
- Density
- 1.538 · 1.538±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 3.29 · 3.29±0.10(Predicted)
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C7H5FO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- DJUJJHDCOUPERR-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(cc1)S(F)(=O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses4-(Fluorosulfonyl)benzoic acid was used as an affinity label of dimeric pig lung pi class glutathione S-transferase.
General Description4-(Fluorosulfonyl)benzoic acid is a a xenobiotic substrate analogue which on incubation with 4-4 isozyme of rat liver glutathione S-transferase results in a time-dependent inactivation of the enzyme.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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