2-(N-methyl5-chlorothiophene-2-sulfonamido)acetic acid

• ChemBase ID: 17491
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: c1(S(=O)(=O)N(CC(=O)O)C)sc(cc1)Cl
• Canonical SMILES: CN(S(=O)(=O)c1ccc(s1)Cl)CC(=O)O
• InChI: InChI=1S/C7H8ClNO4S2/c1-9(4-6(10)11)15(12,13)7-3-2-5(8)14-7/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: LFKLPTLDRUNKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl5-chlorothiophene-2-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl5-chlorothiophene-2-sulfonamido)acetic acid
• Synonyms: [(5-Chloro-thiophene-2-sulfonyl)-methyl-amino]-acetic acid; [[(5-chlorothien-2-yl)sulfonyl](methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06335631
• PubChem SID: 160980798
• PubChem CID: 3162833

CALCULATED PROPERTIES

• Acid pKa: 2.8830981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3467493
• LogD (pH = 7.4): -2.26584
• Log P: 1.2210906
• Molar Refractivity: 54.3243 cm^3
• Polarizability: 22.586948 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.696

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%