2,2-bis(ethanesulfonyl)butane

• ChemBase ID: 106761
• Molecular Formular: C8H18O4S2
• Molecular Mass: 242.35612
• Monoisotopic Mass: 242.06465106
• SMILES: CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
• Canonical SMILES: CCC(S(=O)(=O)CC)(S(=O)(=O)CC)C
• InChI: InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3
• InChIKey: LKACJLUUJRMGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(ethanesulfonyl)butane
• IUPAC Traditional name: tional
• Synonyms: 2,2-bis(ETHYLSULFONYL)BUTANE

Database IDs

• CAS Number: 76-20-0
• PubChem SID: 162087321
• PubChem CID: 6433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3822309
• LogD (pH = 7.4): 0.3822309
• Log P: 0.3822309
• Molar Refractivity: 57.0726 cm^3
• Polarizability: 23.896168 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201338

MP Biomedicals Rare Chemical collection