Basic information
- CAS
58844-70-5- Standard SMILES
O=C(O)c1ccccc1S(=O)c1cccc(C(F)(F)F)c1- InChIKey
TWLUUCVHAKXBJU-UHFFFAOYSA-N- Molecular formula
- C14H9F3O3S
- Average molar mass
- 314.28 g/mol
- Monoisotopic mass
- 314.0224498
Names & identifiers
- Preferred name
- Benzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfinyl)-
- IUPAC
- 2-[3-(trifluoromethyl)phenyl]sulfinylbenzoic acid
- English name
- 2-[(3-Trifluoromethylphenyl)sulfinyl]benzoic acid
- Molecular formula
- C14H9F3O3S
- Molecular weight
- 314.28
Names & synonyms
58844-70-52-((3-(Trifluoromethyl)phenyl)sulfinyl)benzoic acidBRN 2154446Benzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfinyl)-o-((alpha,alpha,alpha-Trifluoro-m-tolyl)sulfinyl)benzoic acidBENZOIC ACID, o-((alpha,alpha,alpha-TRIFLUORO-m-TOLYL)SULFINYL)-RefChem:326645Benzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfinyl)-(9CI)CHEMBL3277072DTXSID40974352DB-2604782-[(3-Trifluoromethylphenyl)sulfinyl ]benzoic acid
Show more names
2-[(3-Trifluoromethylphenyl)sulfinyl]benzoic acidBenzoic acid, 2-[[3-(trifluoromethyl)phenyl]sulfinyl]-
2-[3-(Trifluoromethyl)benzene-1-sulfinyl]benzoic acid
Database identifiers
- CAS
58844-70-5- PubChem CID
- 42855
- DTXSID
DTXSID40974352- ChEMBL
CHEMBL3277072
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 411
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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