sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate

C15H33NaO9P2S — CID 23695924

IUPACsodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate
SMILESCC(C)OP(=O)(OC(C)C)C(CCS(=O)(=O)[O-])P(=O)(OC(C)C)OC(C)C.[Na+]
InChIInChI=1S/C15H34O9P2S.Na/c1-11(2)21-25(16,22-12(3)4)15(9-10-27(18,19)20)26(17,23-13(5)6)24-14(7)8;/h11-15H,9-10H2,1-8H3,(H,18,19,20);/q;+1/p-1
InChIKeyWLMJZIWJCHBVST-UHFFFAOYSA-M
MW474.43 g/mol
LogP1.34
Rot. Bonds13

About sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate

sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate (PubChem CID 23695924) has the molecular formula C15H33NaO9P2S and a molecular weight of 474.43 g/mol. Its IUPAC name is sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate
PubChem CID23695924
Molecular FormulaC15H33NaO9P2S
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC Namesodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate
SMILESCC(C)OP(=O)(OC(C)C)C(CCS(=O)(=O)[O-])P(=O)(OC(C)C)OC(C)C.[Na+]
InChIInChI=1S/C15H34O9P2S.Na/c1-11(2)21-25(16,22-12(3)4)15(9-10-27(18,19)20)26(17,23-13(5)6)24-14(7)8;/h11-15H,9-10H2,1-8H3,(H,18,19,20);/q;+1/p-1
InChIKeyWLMJZIWJCHBVST-UHFFFAOYSA-M
XLogP1.34
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate?
The IUPAC name of sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate (CID 23695924) is sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate.
What is the SMILES notation for sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate?
The canonical SMILES for sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate is CC(C)OP(=O)(OC(C)C)C(CCS(=O)(=O)[O-])P(=O)(OC(C)C)OC(C)C.[Na+].
What is the InChIKey of sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate?
The InChIKey is WLMJZIWJCHBVST-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34O9P2S.Na/c1-11(2)21-25(16,22-12(3)4)15(9-10-27(18,19)20)26(17,23-13(5)6)24-14(7)8;/h11-15H,9-10H2,1-8H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate?
sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate has a molecular weight of 474.43 g/mol, XLogP of 1.34, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-bis[di(propan-2-yloxy)phosphoryl]propane-1-sulfonate is sourced from PubChem (CID 23695924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).