4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid

C15H11F3O2S — CID 63515253

IUPAC4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESCc1ccc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3O2S/c1-9-2-4-10(5-3-9)21-11-6-7-12(14(19)20)13(8-11)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyYJNKBYWYTPCUHS-UHFFFAOYSA-N
MW312.31 g/mol
LogP4.86
Rot. Bonds3

About 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid

4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid (PubChem CID 63515253) has the molecular formula C15H11F3O2S and a molecular weight of 312.31 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
PubChem CID63515253
Molecular FormulaC15H11F3O2S
Molecular Weight312.31 g/mol
Exact Mass312.04
IUPAC Name4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESCc1ccc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F3O2S/c1-9-2-4-10(5-3-9)21-11-6-7-12(14(19)20)13(8-11)15(16,17)18/h2-8H,1H3,(H,19,20)
InChIKeyYJNKBYWYTPCUHS-UHFFFAOYSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
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4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
CID 43320980
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 106926107
4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62701786
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333245
ethyl 4-(4-iodophenyl)sulfanyl-2-(trifluoromethyl)benzoate
CID 91878079
4-(oxetan-3-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 79326800
4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 114001043
4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 66126196
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid (CID 63515253) is 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid is Cc1ccc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is YJNKBYWYTPCUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2S/c1-9-2-4-10(5-3-9)21-11-6-7-12(14(19)20)13(8-11)15(16,17)18/h2-8H,1H3,(H,19,20).
What are the key properties of 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid?
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 312.31 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 63515253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).