4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid

C14H10F2O2S — CID 63513166

IUPAC4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ccc(F)cc1F
InChIInChI=1S/C14H10F2O2S/c1-8-6-9(14(17)18)2-4-12(8)19-13-5-3-10(15)7-11(13)16/h2-7H,1H3,(H,17,18)
InChIKeyRGQDKDWUCUWZBC-UHFFFAOYSA-N
MW280.30 g/mol
LogP4.12
Rot. Bonds3

About 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid

4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid (PubChem CID 63513166) has the molecular formula C14H10F2O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
PubChem CID63513166
Molecular FormulaC14H10F2O2S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Sc1ccc(F)cc1F
InChIInChI=1S/C14H10F2O2S/c1-8-6-9(14(17)18)2-4-12(8)19-13-5-3-10(15)7-11(13)16/h2-7H,1H3,(H,17,18)
InChIKeyRGQDKDWUCUWZBC-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
6-(4-fluoro-2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 117032188
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
3-[6-(2,4-difluorophenyl)sulfanyltriazolo[1,5-a]pyridin-3-yl]-4-methylbenzoic acid
CID 69400850
2-[4-(2,4-difluorophenyl)sulfanyl-3-methylphenyl]ethanamine
CID 55240458
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
CID 58871989
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 62701290

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid (CID 63513166) is 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Sc1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid?
The InChIKey is RGQDKDWUCUWZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2S/c1-8-6-9(14(17)18)2-4-12(8)19-13-5-3-10(15)7-11(13)16/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid?
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid has a molecular weight of 280.30 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid is sourced from PubChem (CID 63513166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).