4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid

C16H14O5S — CID 91878667

IUPAC4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
SMILESCOc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14O5S/c1-21-13-8-10(9-15(17)18)2-7-14(13)22-12-5-3-11(4-6-12)16(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyYYFPXBZZKNHKSV-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.17
Rot. Bonds6

About 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid

4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid (PubChem CID 91878667) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
PubChem CID91878667
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
SMILESCOc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H14O5S/c1-21-13-8-10(9-15(17)18)2-7-14(13)22-12-5-3-11(4-6-12)16(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyYYFPXBZZKNHKSV-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)-2-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

4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91877992
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879216
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid
CID 154448195

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid (CID 91878667) is 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid is COc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid?
The InChIKey is YYFPXBZZKNHKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-21-13-8-10(9-15(17)18)2-7-14(13)22-12-5-3-11(4-6-12)16(19)20/h2-8H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid?
4-[4-(carboxymethyl)-2-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)-2-methoxyphenyl]sulfanylbenzoic acid is sourced from PubChem (CID 91878667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).