disodium 3-[phenyl({4-[phenyl(3-sulfonatopropyl)phosphanyl]butyl})phosphanyl]propane-1-sulfonate

• ChemBase ID: 136096
• Molecular Formular: C22H30Na2O6P2S2
• Molecular Mass: 562.527062
• Monoisotopic Mass: 562.0754425
• SMILES: c1ccc(cc1)P(CCCCP(CCCS(=O)(=O)[O-])c1ccccc1)CCCS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCCP(c1ccccc1)CCCCP(c1ccccc1)CCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H32O6P2S2.2Na/c23-31(24,25)19-9-17-29(21-11-3-1-4-12-21)15-7-8-16-30(18-10-20-32(26,27)28)22-13-5-2-6-14-22;;/h1-6,11-14H,7-10,15-20H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: VCUCCQWAQVBMEN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[phenyl({4-[phenyl(3-sulfonatopropyl)phosphanyl]butyl})phosphanyl]propane-1-sulfonate
• IUPAC Traditional name: disodium 3-[phenyl({4-[phenyl(3-sulfonatopropyl)phosphanyl]butyl})phosphanyl]propane-1-sulfonate
• Synonyms: 1,4-Bis[(phenyl-3-propanesulfonate) phosphine] butane disodium salt; 1,4-双[(苯基-3-丙磺酸)膦]丁烷 二钠盐

Database IDs

• MDL Number: MFCD15144866
• PubChem SID: 162230367
• PubChem CID: 71309589

CALCULATED PROPERTIES

• Acid pKa: -0.47519764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6606066
• LogD (pH = 7.4): -2.2796712
• Log P: -3.4517214
• Molar Refractivity: 128.1428 cm^3
• Polarizability: 52.8361 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: nwg

Product Information

• Empirical Formula (Hill Notation): C22H30P2Na2S2O6

DETAILS

Sigma Aldrich - 717347

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.