Basic information
- CAS
58844-74-9- Standard SMILES
O=C(O)c1ccccc1S(=O)(=O)c1cccc(C(F)(F)F)c1- InChIKey
MQADOUMJDICQDA-UHFFFAOYSA-N- Molecular formula
- C14H9F3O4S
- Average molar mass
- 330.28 g/mol
- Monoisotopic mass
- 330.01736442
Names & identifiers
- Preferred name
- Benzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfonyl)-
- IUPAC
- 2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
Names & synonyms
BRN 21635632-((3-(Trifluoromethyl)phenyl)sulfonyl)benzoic acidBenzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfonyl)-58844-74-9o-((alpha,alpha,alpha-Trifluoro-m-tolyl)sulfonyl)benzoic acidDTXSID90207566BENZOIC ACID, o-((alpha,alpha,alpha-TRIFLUORO-m-TOLYL)SULFONYL)-RefChem:326646DTXCID40130057Benzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfonyl)-(9CI)CHEMBL3277076Benzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfonyl)- (9CI)
Show more names
2-[3-(Trifluoromethyl)benzene-1-sulfonyl]benzoic acid
Database identifiers
- CAS
58844-74-9- PubChem CID
- 42857
- DTXSID
DTXSID90207566- ChEMBL
CHEMBL3277076- Nikkaji
- J87.848K
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 509
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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