3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid

C14H11FO2S — CID 63515078

IUPAC3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
SMILESCc1ccc(Sc2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C14H11FO2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyKXTYKYOGUCZUJM-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.98
Rot. Bonds3

About 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid

3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid (PubChem CID 63515078) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
PubChem CID63515078
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
SMILESCc1ccc(Sc2ccc(C(=O)O)cc2F)cc1
InChIInChI=1S/C14H11FO2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17)
InChIKeyKXTYKYOGUCZUJM-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid (CID 63515078) is 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid is Cc1ccc(Sc2ccc(C(=O)O)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid?
The InChIKey is KXTYKYOGUCZUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c1-9-2-5-11(6-3-9)18-13-7-4-10(14(16)17)8-12(13)15/h2-8H,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid?
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 63515078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).