4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid

C15H11IO4S — CID 91878695

IUPAC4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(C(=O)O)c(I)c2)cc1
InChIInChI=1S/C15H11IO4S/c16-13-8-11(5-6-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyNTYGEBCZVAEONX-UHFFFAOYSA-N
MW414.22 g/mol
LogP3.77
Rot. Bonds5

About 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid

4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid (PubChem CID 91878695) has the molecular formula C15H11IO4S and a molecular weight of 414.22 g/mol. Its IUPAC name is 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid.

Molecular Properties

Compound Name4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
PubChem CID91878695
Molecular FormulaC15H11IO4S
Molecular Weight414.22 g/mol
Exact Mass413.94
IUPAC Name4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
SMILESO=C(O)Cc1ccc(Sc2ccc(C(=O)O)c(I)c2)cc1
InChIInChI=1S/C15H11IO4S/c16-13-8-11(5-6-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20)
InChIKeyNTYGEBCZVAEONX-UHFFFAOYSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic 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

5-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid
CID 91878004
4-[4-(carboxymethyl)phenyl]sulfanyl-2-chlorobenzoic acid
CID 91878693
2-[4-(3-fluoro-4-iodophenyl)sulfanylphenyl]acetic acid
CID 91878000
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
4-[4-(carboxymethyl)phenyl]sulfanyl-2-methoxycarbonylbenzoic acid
CID 91878701
5-[4-(carboxymethyl)phenyl]sulfanyl-2-ethoxycarbonylbenzoic acid
CID 91879258
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
2-[4-(4-bromo-3-chlorophenyl)sulfanylphenyl]acetic acid
CID 91877480
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid?
The IUPAC name of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid (CID 91878695) is 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid.
What is the SMILES notation for 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid?
The canonical SMILES for 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid is O=C(O)Cc1ccc(Sc2ccc(C(=O)O)c(I)c2)cc1.
What is the InChIKey of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid?
The InChIKey is NTYGEBCZVAEONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IO4S/c16-13-8-11(5-6-12(13)15(19)20)21-10-3-1-9(2-4-10)7-14(17)18/h1-6,8H,7H2,(H,17,18)(H,19,20).
What are the key properties of 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid?
4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid has a molecular weight of 414.22 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carboxymethyl)phenyl]sulfanyl-2-iodobenzoic acid is sourced from PubChem (CID 91878695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).