sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid

C10H13NaO4S — CID 173415905

IUPACsodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid
SMILESCC(=O)C(C)(c1ccccc1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H12O4S.Na.H/c1-8(11)10(2,15(12,13)14)9-6-4-3-5-7-9;;/h3-7H,1-2H3,(H,12,13,14);;/q;+1;-1
InChIKeyILICKQCIZINTEB-UHFFFAOYSA-N
MW252.27 g/mol
LogP-1.50
Rot. Bonds3

About sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid

sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid (PubChem CID 173415905) has the molecular formula C10H13NaO4S and a molecular weight of 252.27 g/mol. Its IUPAC name is sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid
PubChem CID173415905
Molecular FormulaC10H13NaO4S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Namesodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid
SMILESCC(=O)C(C)(c1ccccc1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H12O4S.Na.H/c1-8(11)10(2,15(12,13)14)9-6-4-3-5-7-9;;/h3-7H,1-2H3,(H,12,13,14);;/q;+1;-1
InChIKeyILICKQCIZINTEB-UHFFFAOYSA-N
XLogP-1.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
4,4-diphenylhexane-2,3,5-trione
CID 140640307
3-amino-3-phenylpentane-2,4-dione
CID 70119036
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
lithium;potassium;2-tert-butyl-2-phenylpropanedioic acid;hydride
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CID 121216825

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid?
The IUPAC name of sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid (CID 173415905) is sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid.
What is the SMILES notation for sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid?
The canonical SMILES for sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid is CC(=O)C(C)(c1ccccc1)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid?
The InChIKey is ILICKQCIZINTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S.Na.H/c1-8(11)10(2,15(12,13)14)9-6-4-3-5-7-9;;/h3-7H,1-2H3,(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid?
sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid has a molecular weight of 252.27 g/mol, XLogP of -1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid is sourced from PubChem (CID 173415905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).