4-[4-(ethoxycarbonyl)benzenesulfonamido]butanoic acid

• ChemBase ID: 234570
• Molecular Formular: C13H17NO6S
• Molecular Mass: 315.34218
• Monoisotopic Mass: 315.07765827
• SMILES: S(=O)(=O)(c1ccc(C(=O)OCC)cc1)NCCCC(=O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)S(=O)(=O)NCCCC(=O)O
• InChI: InChI=1S/C13H17NO6S/c1-2-20-13(17)10-5-7-11(8-6-10)21(18,19)14-9-3-4-12(15)16/h5-8,14H,2-4,9H2,1H3,(H,15,16)
• InChIKey: ISCGBFVWBBCFJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(ethoxycarbonyl)benzenesulfonamido]butanoic acid
• IUPAC Traditional name: 4-[4-(ethoxycarbonyl)benzenesulfonamido]butanoic acid
• Synonyms: 4-({[4-(ethoxycarbonyl)phenyl]sulfonyl}amino)butanoic acid

Database IDs

• MDL Number: MFCD05263686
• PubChem SID: 164290480
• PubChem CID: 2119412

CALCULATED PROPERTIES

• Acid pKa: 3.2199929
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0916189
• LogD (pH = 7.4): -2.2767334
• Log P: 1.1668948
• Molar Refractivity: 75.4255 cm^3
• Polarizability: 29.886288 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.175

Product Information

• Purity: 95%