2-(thiophene-2-sulfonamido)acetic acid

• ChemBase ID: 16824
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C6H7NO4S2/c8-5(9)4-7-13(10,11)6-2-1-3-12-6/h1-3,7H,4H2,(H,8,9)
• InChIKey: UFLYUBNAUREKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-sulfonamido)acetic acid
• IUPAC Traditional name: thiophene-2-sulfonamidoacetic acid
• Synonyms: N-(2-thienylsulfonyl)glycine; [(thien-2-ylsulfonyl)amino]acetic acid; (Thiophene-2-sulfonylamino)-acetic acid

Database IDs

• CAS Number: 82068-09-5
• MDL Number: MFCD03452534
• PubChem SID: 160980131
• PubChem CID: 3155063

CALCULATED PROPERTIES

• Acid pKa: 2.9040804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.321963
• LogD (pH = 7.4): -3.272438
• Log P: 0.22737388
• Molar Refractivity: 45.4629 cm^3
• Polarizability: 18.745361 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.603

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%