1-chloro-2-[3-(2-chloroethanesulfonyl)-2-hydroxypropanesulfonyl]ethane

• ChemBase ID: 293976
• Molecular Formular: C7H14Cl2O5S2
• Molecular Mass: 313.21906
• Monoisotopic Mass: 311.96597091
• SMILES: OC(CS(=O)(=O)CCCl)CS(=O)(=O)CCCl
• Canonical SMILES: ClCCS(=O)(=O)CC(CS(=O)(=O)CCCl)O
• InChI: InChI=1S/C7H14Cl2O5S2/c8-1-3-15(11,12)5-7(10)6-16(13,14)4-2-9/h7,10H,1-6H2
• InChIKey: RIEQDAWNHLUKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[3-(2-chloroethanesulfonyl)-2-hydroxypropanesulfonyl]ethane
• IUPAC Traditional name: 1-chloro-2-[3-(2-chloroethanesulfonyl)-2-hydroxypropanesulfonyl]ethane
• Synonyms: 1,3-Bis((2-chloroethyl)sulfonyl)propan-2-ol

Database IDs

• CAS Number: 67006-35-3
• MDL Number: MFCD09263716
• PubChem SID: 180679507
• PubChem CID: 11220710

CALCULATED PROPERTIES

• Acid pKa: 13.569912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4660668
• LogD (pH = 7.4): -1.4660671
• Log P: -1.4660668
• Molar Refractivity: 61.7597 cm^3
• Polarizability: 26.611904 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%