5-{[1-carboxy-3-(methylsulfanyl)propyl]sulfamoyl}-2-methylbenzoic acid

• ChemBase ID: 243077
• Molecular Formular: C13H17NO6S2
• Molecular Mass: 347.40718
• Monoisotopic Mass: 347.04972927
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C13H17NO6S2/c1-8-3-4-9(7-10(8)12(15)16)22(19,20)14-11(13(17)18)5-6-21-2/h3-4,7,11,14H,5-6H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: LYBCLCKCCNIXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-carboxy-3-(methylsulfanyl)propyl]sulfamoyl}-2-methylbenzoic acid
• IUPAC Traditional name: 5-{[1-carboxy-3-(methylsulfanyl)propyl]sulfamoyl}-2-methylbenzoic acid
• Synonyms: 5-({[1-carboxy-3-(methylthio)propyl]amino}sulfonyl)-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD06374610
• PubChem SID: 164298987
• PubChem CID: 4961690

CALCULATED PROPERTIES

• Acid pKa: 2.8936229
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.676168
• LogD (pH = 7.4): -5.138459
• Log P: 1.6721328
• Molar Refractivity: 83.0772 cm^3
• Polarizability: 32.639866 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%