2-chloro-4-methanesulfonyl-1,3-benzothiazole

• ChemBase ID: 118246
• Molecular Formular: C8H6ClNO2S2
• Molecular Mass: 247.72174
• Monoisotopic Mass: 246.95284812
• SMILES: c12c(S(=O)(=O)C)cccc2sc(n1)Cl
• Canonical SMILES: Clc1sc2c(n1)c(ccc2)S(=O)(=O)C
• InChI: InChI=1S/C8H6ClNO2S2/c1-14(11,12)6-4-2-3-5-7(6)10-8(9)13-5/h2-4H,1H3
• InChIKey: GIRDTLZWRYCEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methanesulfonyl-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4-methanesulfonyl-1,3-benzothiazole
• Synonyms: 2-chloro-4-(methylsulfonyl)-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11987034
• PubChem SID: 162089519
• PubChem CID: 33680192

CALCULATED PROPERTIES

• Acid pKa: 19.565336
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8677946
• LogD (pH = 7.4): 1.8677946
• Log P: 1.8677946
• Molar Refractivity: 56.1582 cm^3
• Polarizability: 23.660948 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.109

Product Information

• Purity: 95+%