sodium;butane-1-sulfonic acid;diphenylphosphane;hydride

C16H22NaO3PS — CID 174249824

IUPACsodium;butane-1-sulfonic acid;diphenylphosphane;hydride
SMILESCCCCS(=O)(=O)O.[H-].[Na+].c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C12H11P.C4H10O3S.Na.H/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-8(5,6)7;;/h1-10,13H;2-4H2,1H3,(H,5,6,7);;/q;;+1;-1
InChIKeyVESXNEKQEHRSAU-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.11
Rot. Bonds5

About sodium;butane-1-sulfonic acid;diphenylphosphane;hydride

sodium;butane-1-sulfonic acid;diphenylphosphane;hydride (PubChem CID 174249824) has the molecular formula C16H22NaO3PS and a molecular weight of 348.38 g/mol. Its IUPAC name is sodium;butane-1-sulfonic acid;diphenylphosphane;hydride.

Molecular Properties

Compound Namesodium;butane-1-sulfonic acid;diphenylphosphane;hydride
PubChem CID174249824
Molecular FormulaC16H22NaO3PS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Namesodium;butane-1-sulfonic acid;diphenylphosphane;hydride
SMILESCCCCS(=O)(=O)O.[H-].[Na+].c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C12H11P.C4H10O3S.Na.H/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-8(5,6)7;;/h1-10,13H;2-4H2,1H3,(H,5,6,7);;/q;;+1;-1
InChIKeyVESXNEKQEHRSAU-UHFFFAOYSA-N
XLogP0.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;butane-1-sulfonic acid;diphenylphosphane;hydride?
The IUPAC name of sodium;butane-1-sulfonic acid;diphenylphosphane;hydride (CID 174249824) is sodium;butane-1-sulfonic acid;diphenylphosphane;hydride.
What is the SMILES notation for sodium;butane-1-sulfonic acid;diphenylphosphane;hydride?
The canonical SMILES for sodium;butane-1-sulfonic acid;diphenylphosphane;hydride is CCCCS(=O)(=O)O.[H-].[Na+].c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of sodium;butane-1-sulfonic acid;diphenylphosphane;hydride?
The InChIKey is VESXNEKQEHRSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11P.C4H10O3S.Na.H/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-3-4-8(5,6)7;;/h1-10,13H;2-4H2,1H3,(H,5,6,7);;/q;;+1;-1.
What are the key properties of sodium;butane-1-sulfonic acid;diphenylphosphane;hydride?
sodium;butane-1-sulfonic acid;diphenylphosphane;hydride has a molecular weight of 348.38 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butane-1-sulfonic acid;diphenylphosphane;hydride is sourced from PubChem (CID 174249824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).