sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate

C15H11NaO4S — CID 23663441

IUPACsodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Na+]
InChIInChI=1S/C15H12O4S.Na/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)20(17,18)19;/h1-11H,(H,17,18,19);/q;+1/p-1/b11-8+;
InChIKeyGTUXVRXAXHYHBK-YGCVIUNWSA-M
MW310.31 g/mol
LogP-0.51
Rot. Bonds4

About sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate

sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate (PubChem CID 23663441) has the molecular formula C15H11NaO4S and a molecular weight of 310.31 g/mol. Its IUPAC name is sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
PubChem CID23663441
Molecular FormulaC15H11NaO4S
Molecular Weight310.31 g/mol
Exact Mass310.03
IUPAC Namesodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Na+]
InChIInChI=1S/C15H12O4S.Na/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)20(17,18)19;/h1-11H,(H,17,18,19);/q;+1/p-1/b11-8+;
InChIKeyGTUXVRXAXHYHBK-YGCVIUNWSA-M
XLogP-0.51
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate?
The IUPAC name of sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate (CID 23663441) is sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate is O=C(/C=C/c1ccc(S(=O)(=O)[O-])cc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate?
The InChIKey is GTUXVRXAXHYHBK-YGCVIUNWSA-M. The full InChI is InChI=1S/C15H12O4S.Na/c16-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)20(17,18)19;/h1-11H,(H,17,18,19);/q;+1/p-1/b11-8+;.
What are the key properties of sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate?
sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate has a molecular weight of 310.31 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate is sourced from PubChem (CID 23663441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).