2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid

C15H13ClO2S — CID 55106047

IUPAC2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid
SMILESCc1ccc(C)c(Sc2cccc(Cl)c2C(=O)O)c1
InChIInChI=1S/C15H13ClO2S/c1-9-6-7-10(2)13(8-9)19-12-5-3-4-11(16)14(12)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyVCAQEBAFACBYJQ-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.81
Rot. Bonds3

About 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid

2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid (PubChem CID 55106047) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid
PubChem CID55106047
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid
SMILESCc1ccc(C)c(Sc2cccc(Cl)c2C(=O)O)c1
InChIInChI=1S/C15H13ClO2S/c1-9-6-7-10(2)13(8-9)19-12-5-3-4-11(16)14(12)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeyVCAQEBAFACBYJQ-UHFFFAOYSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid (CID 55106047) is 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid is Cc1ccc(C)c(Sc2cccc(Cl)c2C(=O)O)c1.
What is the InChIKey of 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid?
The InChIKey is VCAQEBAFACBYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-9-6-7-10(2)13(8-9)19-12-5-3-4-11(16)14(12)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid?
2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid has a molecular weight of 292.79 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 55106047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).