2-(N-methylthiophene-2-sulfonamido)acetic acid

• ChemBase ID: 28628
• Molecular Formular: C7H9NO4S2
• Molecular Mass: 235.28066
• Monoisotopic Mass: 234.99729977
• SMILES: S(=O)(=O)(c1sccc1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C7H9NO4S2/c1-8(5-6(9)10)14(11,12)7-3-2-4-13-7/h2-4H,5H2,1H3,(H,9,10)
• InChIKey: RCDPWPQKDBALBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylthiophene-2-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methylthiophene-2-sulfonamido)acetic acid
• Synonyms: [Methyl(thien-2-ylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD03834408
• PubChem SID: 160991935
• PubChem CID: 775938

CALCULATED PROPERTIES

• Acid pKa: 3.0689116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9483298
• LogD (pH = 7.4): -3.0147672
• Log P: 0.45104995
• Molar Refractivity: 50.3596 cm^3
• Polarizability: 20.550337 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%