2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid

C15H12O5S — CID 2824960

IUPAC2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C15H12O5S/c1-20-9-6-7-13(11(8-9)15(18)19)21-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyRCXSKSVGSLTCQS-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.24
Rot. Bonds5

About 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid

2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid (PubChem CID 2824960) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid
PubChem CID2824960
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C15H12O5S/c1-20-9-6-7-13(11(8-9)15(18)19)21-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyRCXSKSVGSLTCQS-UHFFFAOYSA-N
XLogP3.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid?
The IUPAC name of 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid (CID 2824960) is 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid.
What is the SMILES notation for 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid?
The canonical SMILES for 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid is COc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid?
The InChIKey is RCXSKSVGSLTCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S/c1-20-9-6-7-13(11(8-9)15(18)19)21-12-5-3-2-4-10(12)14(16)17/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid?
2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid has a molecular weight of 304.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyphenyl)sulfanyl-5-methoxybenzoic acid is sourced from PubChem (CID 2824960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).