2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid

C16H14O6S — CID 2824888

IUPAC2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccc(OC)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H14O6S/c1-21-9-3-5-13(11(7-9)15(17)18)23-14-6-4-10(22-2)8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyKMPUIKKELWCTOO-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.25
Rot. Bonds6

About 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid

2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid (PubChem CID 2824888) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid
PubChem CID2824888
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid
SMILESCOc1ccc(Sc2ccc(OC)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H14O6S/c1-21-9-3-5-13(11(7-9)15(17)18)23-14-6-4-10(22-2)8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKeyKMPUIKKELWCTOO-UHFFFAOYSA-N
XLogP3.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid?
The IUPAC name of 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid (CID 2824888) is 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid.
What is the SMILES notation for 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid?
The canonical SMILES for 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid is COc1ccc(Sc2ccc(OC)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid?
The InChIKey is KMPUIKKELWCTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-21-9-3-5-13(11(7-9)15(17)18)23-14-6-4-10(22-2)8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid?
2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid has a molecular weight of 334.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid is sourced from PubChem (CID 2824888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).