4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid

C16H14O5S — CID 91878652

IUPAC4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
SMILESCOc1cc(Sc2ccc(C(=O)O)cc2)ccc1CC(=O)O
InChIInChI=1S/C16H14O5S/c1-21-14-9-13(7-4-11(14)8-15(17)18)22-12-5-2-10(3-6-12)16(19)20/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDLLQCWISRLLCIA-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.17
Rot. Bonds6

About 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid

4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid (PubChem CID 91878652) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
PubChem CID91878652
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
SMILESCOc1cc(Sc2ccc(C(=O)O)cc2)ccc1CC(=O)O
InChIInChI=1S/C16H14O5S/c1-21-14-9-13(7-4-11(14)8-15(17)18)22-12-5-2-10(3-6-12)16(19)20/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDLLQCWISRLLCIA-UHFFFAOYSA-N
XLogP3.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
4-[4-bromo-3-(carboxymethyl)phenyl]sulfanylbenzoic acid
CID 91877326
2-[5-(4-iodophenyl)sulfanyl-2-methoxyphenyl]acetic acid
CID 91877906
1-ethyl-2-methoxy-4-(4-methoxyphenyl)sulfanylbenzene
CID 91879154
2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151
2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
CID 91878952
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318
4-(4-aminophenyl)sulfanyl-2-methoxybenzoic acid
CID 91880013
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid (CID 91878652) is 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid is COc1cc(Sc2ccc(C(=O)O)cc2)ccc1CC(=O)O.
What is the InChIKey of 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid?
The InChIKey is DLLQCWISRLLCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-21-14-9-13(7-4-11(14)8-15(17)18)22-12-5-2-10(3-6-12)16(19)20/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid?
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid has a molecular weight of 318.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid is sourced from PubChem (CID 91878652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).