1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecane

• ChemBase ID: 178306
• Molecular Formular: C11H24O6S2
• Molecular Mass: 316.43466
• Monoisotopic Mass: 316.10143049
• SMILES: C(OCCOCCOCCOCCSS(=O)(=O)C)C
• Canonical SMILES: CCOCCOCCOCCOCCSS(=O)(=O)C
• InChI: InChI=1S/C11H24O6S2/c1-3-14-4-5-15-6-7-16-8-9-17-10-11-18-19(2,12)13/h3-11H2,1-2H3
• InChIKey: COZCGLWWZOJWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecane
• IUPAC Traditional name: 1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecane
• Synonyms: 3,6,9,12-Tetraoxatetradecane-1-yl-methanethiosulfonate

Database IDs

• PubChem SID: 164234216
• PubChem CID: 71752424

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.1472643
• LogD (pH = 7.4): -0.1472643
• Log P: -0.1472643
• Molar Refractivity: 76.5457 cm^3
• Polarizability: 31.180614 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T306260

A mono-functional cysteine reactive analog of 3,6,9,12-Tetraoxatetradecane-1,14-diyl-bis-methanethiosulfonate (T306280).