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

C17H16O4S — CID 91878674

IUPAC4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
SMILESCCc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16O4S/c1-2-12-9-11(10-16(18)19)3-8-15(12)22-14-6-4-13(5-7-14)17(20)21/h3-9H,2,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyINPMFGIUVCDEFS-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.73
Rot. Bonds6

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

4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid (PubChem CID 91878674) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
PubChem CID91878674
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
SMILESCCc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16O4S/c1-2-12-9-11(10-16(18)19)3-8-15(12)22-14-6-4-13(5-7-14)17(20)21/h3-9H,2,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyINPMFGIUVCDEFS-UHFFFAOYSA-N
XLogP3.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-(carboxymethyl)-2-ethylphenyl]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-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
4-(2,4-diethylphenyl)sulfanylphenol
CID 91879872
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
CID 91880001
2-[3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879216
2-[3-chloro-4-(4-ethoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879286
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(4-chlorophenyl)sulfanyl-3-methylphenyl]acetic acid
CID 91876934
2-[4-(4-ethoxycarbonyl-2-iodophenyl)sulfanylphenyl]acetic acid
CID 91879277

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid (CID 91878674) is 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid is CCc1cc(CC(=O)O)ccc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid?
The InChIKey is INPMFGIUVCDEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-2-12-9-11(10-16(18)19)3-8-15(12)22-14-6-4-13(5-7-14)17(20)21/h3-9H,2,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid?
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid has a molecular weight of 316.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid is sourced from PubChem (CID 91878674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).