sodium 3-oxo-1-phenylbutane-1-sulfonate

C10H11NaO4S — CID 23674218

IUPACsodium 3-oxo-1-phenylbutane-1-sulfonate
SMILESCC(=O)CC(c1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-8(11)7-10(15(12,13)14)9-5-3-2-4-6-9;/h2-6,10H,7H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyQXVYLRMFQDBPPP-UHFFFAOYSA-M
MW250.25 g/mol
LogP-1.74
Rot. Bonds4

About sodium 3-oxo-1-phenylbutane-1-sulfonate

sodium 3-oxo-1-phenylbutane-1-sulfonate (PubChem CID 23674218) has the molecular formula C10H11NaO4S and a molecular weight of 250.25 g/mol. Its IUPAC name is sodium 3-oxo-1-phenylbutane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-oxo-1-phenylbutane-1-sulfonate
PubChem CID23674218
Molecular FormulaC10H11NaO4S
Molecular Weight250.25 g/mol
Exact Mass250.03
IUPAC Namesodium 3-oxo-1-phenylbutane-1-sulfonate
SMILESCC(=O)CC(c1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-8(11)7-10(15(12,13)14)9-5-3-2-4-6-9;/h2-6,10H,7H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyQXVYLRMFQDBPPP-UHFFFAOYSA-M
XLogP-1.74
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-oxo-1-phenylbutane-1-sulfonate?
The IUPAC name of sodium 3-oxo-1-phenylbutane-1-sulfonate (CID 23674218) is sodium 3-oxo-1-phenylbutane-1-sulfonate.
What is the SMILES notation for sodium 3-oxo-1-phenylbutane-1-sulfonate?
The canonical SMILES for sodium 3-oxo-1-phenylbutane-1-sulfonate is CC(=O)CC(c1ccccc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-oxo-1-phenylbutane-1-sulfonate?
The InChIKey is QXVYLRMFQDBPPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S.Na/c1-8(11)7-10(15(12,13)14)9-5-3-2-4-6-9;/h2-6,10H,7H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-oxo-1-phenylbutane-1-sulfonate?
sodium 3-oxo-1-phenylbutane-1-sulfonate has a molecular weight of 250.25 g/mol, XLogP of -1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxo-1-phenylbutane-1-sulfonate is sourced from PubChem (CID 23674218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).