2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid

C16H14O5S — CID 91879216

IUPAC2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
SMILESCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2O)cc1
InChIInChI=1S/C16H14O5S/c1-21-16(20)11-3-5-12(6-4-11)22-14-7-2-10(8-13(14)17)9-15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyOBPGIRUEMFSQOZ-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.96
Rot. Bonds5

About 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid

2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid (PubChem CID 91879216) has the molecular formula C16H14O5S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
PubChem CID91879216
Molecular FormulaC16H14O5S
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
SMILESCOC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2O)cc1
InChIInChI=1S/C16H14O5S/c1-21-16(20)11-3-5-12(6-4-11)22-14-7-2-10(8-13(14)17)9-15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyOBPGIRUEMFSQOZ-UHFFFAOYSA-N
XLogP2.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic 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

3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
methyl 4-(4-amino-2-hydroxyphenyl)sulfanylbenzoate
CID 91880110
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
2-(7-methoxycarbonylnaphthalen-2-yl)acetic acid
CID 143785818
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 4-(4-hydroxy-2-methoxyphenyl)sulfanylbenzoate
CID 91879834

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid (CID 91879216) is 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid is COC(=O)c1ccc(Sc2ccc(CC(=O)O)cc2O)cc1.
What is the InChIKey of 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid?
The InChIKey is OBPGIRUEMFSQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S/c1-21-16(20)11-3-5-12(6-4-11)22-14-7-2-10(8-13(14)17)9-15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid?
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid has a molecular weight of 318.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).