2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C14H8F4O2S — CID 107303398

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H8F4O2S/c15-10-7-8(14(16,17)18)5-6-12(10)21-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)
InChIKeyIREGRJBOXQVJGZ-UHFFFAOYSA-N
MW316.28 g/mol
LogP4.69
Rot. Bonds3

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 107303398) has the molecular formula C14H8F4O2S and a molecular weight of 316.28 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID107303398
Molecular FormulaC14H8F4O2S
Molecular Weight316.28 g/mol
Exact Mass316.02
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H8F4O2S/c15-10-7-8(14(16,17)18)5-6-12(10)21-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)
InChIKeyIREGRJBOXQVJGZ-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
CID 62702784
4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid
CID 107303411
5-amino-4-(2-carboxyphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 126719529
2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid
CID 150700595
2-[2-hydroxy-4-(trifluoromethyl)benzoyl]benzoic acid
CID 171830769
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591
2-[[difluoro-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-fluoroamino]benzoic acid
CID 87847509
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
1-[2-(2,4-difluorophenyl)sulfanylphenyl]propan-1-one
CID 112677665
2-(2-amino-4-phenylphenyl)sulfanylbenzoic acid
CID 22145435
6-(trifluoromethyl)phenanthrene-1-carboxylic acid
CID 625892
4-(2-fluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81237081

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 107303398) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is IREGRJBOXQVJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4O2S/c15-10-7-8(14(16,17)18)5-6-12(10)21-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 316.28 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 107303398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).