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

• ChemBase ID: 285762
• Molecular Formular: C11H13NO3S2
• Molecular Mass: 271.35582
• Monoisotopic Mass: 271.03368528
• SMILES: S(=O)(=O)(OC(Cc1nc2c(s1)cccc2)C)C
• Canonical SMILES: CC(OS(=O)(=O)C)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H13NO3S2/c1-8(15-17(2,13)14)7-11-12-9-5-3-4-6-10(9)16-11/h3-6,8H,7H2,1-2H3
• InChIKey: RQJMSCBHMXFRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056471
• PubChem SID: 180671293
• PubChem CID: 73994759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0089467
• LogD (pH = 7.4): 2.0090392
• Log P: 2.0090404
• Molar Refractivity: 65.1423 cm^3
• Polarizability: 27.869236 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%