5-[(3-methylbutanamido)methyl]thiophene-2-sulfonyl chloride

• ChemBase ID: 284733
• Molecular Formular: C10H14ClNO3S2
• Molecular Mass: 295.80606
• Monoisotopic Mass: 295.01036299
• SMILES: S(=O)(=O)(c1sc(cc1)CNC(=O)CC(C)C)Cl
• Canonical SMILES: CC(CC(=O)NCc1ccc(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H14ClNO3S2/c1-7(2)5-9(13)12-6-8-3-4-10(16-8)17(11,14)15/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: VOPWDEPZABXERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methylbutanamido)methyl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[(3-methylbutanamido)methyl]thiophene-2-sulfonyl chloride
• Synonyms: 5-[(3-methylbutanamido)methyl]thiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD11650143
• PubChem SID: 180670264
• PubChem CID: 43363000

CALCULATED PROPERTIES

• Acid pKa: 13.515078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3751645
• LogD (pH = 7.4): 2.3751645
• Log P: 2.3751647
• Molar Refractivity: 67.9957 cm^3
• Polarizability: 27.441525 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.081

Product Information

• Purity: 95%