(5-chloro-1,3-benzothiazol-2-yl)methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 279562
• Molecular Formular: C15H12ClNO3S2
• Molecular Mass: 353.84368
• Monoisotopic Mass: 352.99471293
• SMILES: S(=O)(=O)(OCc1nc2c(s1)ccc(c2)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C15H12ClNO3S2/c1-10-2-5-12(6-3-10)22(18,19)20-9-15-17-13-8-11(16)4-7-14(13)21-15/h2-8H,9H2,1H3
• InChIKey: HFDYSGXLQOPMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1,3-benzothiazol-2-yl)methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (5-chloro-1,3-benzothiazol-2-yl)methyl 4-methylbenzenesulfonate
• Synonyms: (5-chloro-1,3-benzothiazol-2-yl)methyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD08271861
• PubChem SID: 164335472
• PubChem CID: 7131979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.587429
• LogD (pH = 7.4): 4.587445
• Log P: 4.587445
• Molar Refractivity: 86.0191 cm^3
• Polarizability: 35.53853 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.766

Product Information

• Purity: 95%