3-(1,3-benzothiazol-2-yl)butan-2-yl methanesulfonate

• ChemBase ID: 285761
• Molecular Formular: C12H15NO3S2
• Molecular Mass: 285.3824
• Monoisotopic Mass: 285.04933535
• SMILES: c1(nc2c(s1)cccc2)C(C(OS(=O)(=O)C)C)C
• Canonical SMILES: CC(C(c1nc2c(s1)cccc2)C)OS(=O)(=O)C
• InChI: InChI=1S/C12H15NO3S2/c1-8(9(2)16-18(3,14)15)12-13-10-6-4-5-7-11(10)17-12/h4-9H,1-3H3
• InChIKey: LCBGWECOKCYWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)butan-2-yl methanesulfonate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)butan-2-yl methanesulfonate
• Synonyms: 3-(1,3-benzothiazol-2-yl)butan-2-yl methanesulfonate

Database IDs

• MDL Number: MFCD22056470
• PubChem SID: 180671292
• PubChem CID: 73994758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5519454
• LogD (pH = 7.4): 2.5520258
• Log P: 2.5520267
• Molar Refractivity: 69.7168 cm^3
• Polarizability: 29.705723 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%