2-(tert-butylsulfamoyl)acetic acid

• ChemBase ID: 261543
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: S(=O)(=O)(CC(=O)O)NC(C)(C)C
• Canonical SMILES: OC(=O)CS(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C6H13NO4S/c1-6(2,3)7-12(10,11)4-5(8)9/h7H,4H2,1-3H3,(H,8,9)
• InChIKey: HGLIKBNCPVOVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfamoyl)acetic acid
• IUPAC Traditional name: (tert-butylsulfamoyl)acetic acid
• Synonyms: 2-(tert-butylsulfamoyl)acetic acid

Database IDs

• MDL Number: MFCD00598591
• PubChem SID: 164317453
• PubChem CID: 28773416

CALCULATED PROPERTIES

• Acid pKa: 3.638067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.181683
• LogD (pH = 7.4): -3.6523912
• Log P: -0.32306284
• Molar Refractivity: 43.2252 cm^3
• Polarizability: 17.77554 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.451

Product Information

• Purity: 95%