Basic information
- CAS
454-95-5- Standard SMILES
O=C(O)c1cccc(S(=O)(=O)F)c1- InChIKey
VWYMBWGOJRULOV-UHFFFAOYSA-N- Molecular formula
- C7H5FO4S
- Average molar mass
- 204.18 g/mol
- Monoisotopic mass
- 203.98925797
Names & identifiers
- Preferred name
- 3-(Fluorosulfonyl)benzoic acid
- IUPAC
- 3-fluorosulfonylbenzoic acid
- English name
- 3-(fluorosulphonyl)benzoic acid
- Molecular formula
- C7H5FO4S
- Molecular weight
- 204.18
Names & synonyms
3-(Fluorosulfonyl)benzoic acid454-95-53-fluorosulfonylbenzoic acid3-(Fluorosulphonyl)benzoic acidBenzoic acid, 3-(fluorosulfonyl)-JHS963JL6KNSC-85599m-(Fluorosulfonyl)benzoic acidDTXSID20196499NSC 855993-CARBOXYBENZENESULFONYL FLUORIDEBENZOIC ACID, M-(FLUOROSULFONYL)-
Show more names
3-(Fluorosulfonyl)benzoic acid 95% (HPLC)
RefChem:92643DTXCID80118990VWYMBWGOJRULOV-UHFFFAOYSA-NMFCD000074153-(Fluorosulfonyl)-Benzoic acidEINECS 207-232-3UNII-JHS963JL6KNCIOpen2_004907
Database identifiers
- CAS
454-95-5- PubChem CID
- 67992
- DTXSID
DTXSID20196499- ChEMBL
CHEMBL99106- UNII
- JHS963JL6K
- EC Number
- 207-232-3
- Nikkaji
- J196.158F
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
- 292
Physicochemical properties
- Melting point
- 147 · 147-153°C
- Boiling point
- 358.8 · 358.8±25.0 °C(Predicted)
- Density
- 1.538 · 1.538±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.4 · 3.40±0.10(Predicted)
- color
- White to Pale Yellow
- InChI
- 1S/C7H5FO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- VWYMBWGOJRULOV-UHFFFAOYSA-N
- SMILES
- O=S(C1=CC(C(O)=O)=CC=C1)(F)=O
- FDA UNII
- 963 JL6K · JHS963JL6K
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
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 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- wgk
- 3
- ridadr
- 1759
- 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
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
UsesSulfonyl fluoride motif can be used as a connector for the assembly of -SO2- linked small molecules with proteins or nucleic acids. This new click chemistry approach through sulfates is a complimentary approach to using amides and phosphate groups as linkers.
Upstream & downstream products
Downstream products
Suppliers33 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
武汉布林科技有限公司3456065315 13260619011 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
NINGBOBENKANGJS PHARMTECHCO., LTD+8615990591583 15990591583
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
宁波苯康基石医药科技有限公司15990591583
无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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