2-ethanesulfonamido-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 244279
• Molecular Formular: C7H15NO4S2
• Molecular Mass: 241.3283
• Monoisotopic Mass: 241.04424997
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)CC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)CC
• InChI: InChI=1S/C7H15NO4S2/c1-3-14(11,12)8-6(7(9)10)4-5-13-2/h6,8H,3-5H2,1-2H3,(H,9,10)
• InChIKey: MJTCKHBNYRVDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethanesulfonamido-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-ethanesulfonamido-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(ethylsulfonyl)amino]-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD06369254
• PubChem SID: 164300189
• PubChem CID: 4961765

CALCULATED PROPERTIES

• Acid pKa: 3.5545893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0435216
• LogD (pH = 7.4): -3.4624078
• Log P: -0.10440035
• Molar Refractivity: 55.5032 cm^3
• Polarizability: 22.64901 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.42

Product Information

• Purity: 95%