4-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2,3-dimethoxybenzenesulfonamido}butanoic acid

• ChemBase ID: 188815
• Molecular Formular: C15H19NO8S
• Molecular Mass: 373.37826
• Monoisotopic Mass: 373.08313757
• SMILES: S(=O)(=O)(c1c(c(cc(c1)/C=C/C(=O)O)OC)OC)NCCCC(=O)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1OC)S(=O)(=O)NCCCC(=O)O
• InChI: InChI=1S/C15H19NO8S/c1-23-11-8-10(5-6-14(19)20)9-12(15(11)24-2)25(21,22)16-7-3-4-13(17)18/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)/b6-5+
• InChIKey: IYWJPZXARFGICD-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2,3-dimethoxybenzenesulfonamido}butanoic acid
• IUPAC Traditional name: 4-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2,3-dimethoxybenzenesulfonamido}butanoic acid

Database IDs

• PubChem SID: 164244725
• PubChem CID: 1611610

CALCULATED PROPERTIES

• Acid pKa: 2.7657142
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.122088
• LogD (pH = 7.4): -6.2747593
• Log P: 0.6541078
• Molar Refractivity: 88.5799 cm^3
• Polarizability: 34.609364 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds