3-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]propanoic acid

• ChemBase ID: 233794
• Molecular Formular: C12H15NO8S2
• Molecular Mass: 365.3794
• Monoisotopic Mass: 365.02390845
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)S(=O)(=O)NCCC(=O)O
• Canonical SMILES: COC(=O)c1c(C)c(sc1S(=O)(=O)NCCC(=O)O)C(=O)OC
• InChI: InChI=1S/C12H15NO8S2/c1-6-8(10(16)20-2)12(22-9(6)11(17)21-3)23(18,19)13-5-4-7(14)15/h13H,4-5H2,1-3H3,(H,14,15)
• InChIKey: DFLJWRKPXNVOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]propanoic acid
• IUPAC Traditional name: 3-[3,5-bis(methoxycarbonyl)-4-methylthiophene-2-sulfonamido]propanoic acid
• Synonyms: 3-({[3,5-bis(methoxycarbonyl)-4-methylthien-2-yl]sulfonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD04623544
• PubChem SID: 164289704
• PubChem CID: 2398127

CALCULATED PROPERTIES

• Acid pKa: 3.0484571
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3064063
• LogD (pH = 7.4): -2.6265082
• Log P: 1.1172013
• Molar Refractivity: 79.0382 cm^3
• Polarizability: 31.39229 Å^3
• Polar Surface Area: 136.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%