sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate

• ChemBase ID: 152571
• Molecular Formular: C16H25NaO7S
• Molecular Mass: 384.42027
• Monoisotopic Mass: 384.12186842
• SMILES: C1CCC(CC1)OC(=O)CC(C(=O)OC1CCCCC1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C(CC(S(=O)(=O)[O-])C(=O)OC1CCCCC1)OC1CCCCC1.[Na+]
• InChI: InChI=1S/C16H26O7S.Na/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;/h12-14H,1-11H2,(H,19,20,21);/q;+1/p-1
• InChIKey: UELAIMNOXLAYRW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate
• IUPAC Traditional name: sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate
• Synonyms: Dicyclohexyl sodium sulfosuccinate; Sodium dicyclohexyl sulfosuccinate; Dicyclohexyl sulfosuccinate sodium salt; 二环己基磺基琥珀酸钠; 磺基琥珀酸二环己酯钠; 磺化琥珀酸二环己酯 钠盐

Database IDs

• CAS Number: 23386-52-9
• MDL Number: MFCD01745030
• PubChem SID: 24888541; 162246716
• PubChem CID: 23692768

CALCULATED PROPERTIES

• Acid pKa: -0.8124331
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4151102
• LogD (pH = 7.4): 0.41506073
• Log P: 2.7914588
• Molar Refractivity: 83.9617 cm^3
• Polarizability: 34.934616 Å^3
• Polar Surface Area: 109.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Description: anionic
• Impurities: ≤2% water
• Empirical Formula (Hill Notation): C16H25NaO7S

DETAILS

Sigma Aldrich - 86141

Packaging
100 g in poly bottle