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

• ChemBase ID: 233795
• Molecular Formular: C11H13NO8S2
• Molecular Mass: 351.35282
• Monoisotopic Mass: 351.00825838
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)S(=O)(=O)NCC(=O)O
• Canonical SMILES: COC(=O)c1c(C)c(sc1S(=O)(=O)NCC(=O)O)C(=O)OC
• InChI: InChI=1S/C11H13NO8S2/c1-5-7(9(15)19-2)11(21-8(5)10(16)20-3)22(17,18)12-4-6(13)14/h12H,4H2,1-3H3,(H,13,14)
• InChIKey: DOQMISIHFJYIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04623546
• PubChem SID: 164289705
• PubChem CID: 2398132

CALCULATED PROPERTIES

• Acid pKa: 2.6718245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8751714
• LogD (pH = 7.4): -2.8967853
• Log P: 0.88018864
• Molar Refractivity: 74.3388 cm^3
• Polarizability: 29.59101 Å^3
• Polar Surface Area: 136.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%