2-[(carboxymethyl)sulfamoyl]benzene-1,4-dicarboxylic acid

• ChemBase ID: 233326
• Molecular Formular: C10H9NO8S
• Molecular Mass: 303.24536
• Monoisotopic Mass: 303.00488725
• SMILES: S(=O)(=O)(c1c(C(=O)O)ccc(c1)C(=O)O)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cc(ccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C10H9NO8S/c12-8(13)4-11-20(18,19)7-3-5(9(14)15)1-2-6(7)10(16)17/h1-3,11H,4H2,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: VAHXRLLSFITWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)sulfamoyl]benzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2-(carboxymethylsulfamoyl)benzene-1,4-dicarboxylic acid
• Synonyms: 2-{[(carboxymethyl)amino]sulfonyl}terephthalic acid

Database IDs

• MDL Number: MFCD04639759
• PubChem SID: 164289236
• PubChem CID: 2423901

CALCULATED PROPERTIES

• Acid pKa: 1.5976999
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -8.088163
• LogD (pH = 7.4): -10.594374
• Log P: -0.40389824
• Molar Refractivity: 63.7096 cm^3
• Polarizability: 24.911848 Å^3
• Polar Surface Area: 158.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%