sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate

C16H12ClNaO4S — CID 23668369

IUPACsodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1.[Na+]
InChIInChI=1S/C16H13ClO4S.Na/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19;/h1-10H,11H2,(H,18,19);/q;+1/p-1/b10-9+;
InChIKeyPRFBWBYKWZVQJF-RRABGKBLSA-M
MW358.78 g/mol
LogP-0.71
Rot. Bonds5

About sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate

sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate (PubChem CID 23668369) has the molecular formula C16H12ClNaO4S and a molecular weight of 358.78 g/mol. Its IUPAC name is sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
PubChem CID23668369
Molecular FormulaC16H12ClNaO4S
Molecular Weight358.78 g/mol
Exact Mass358.00
IUPAC Namesodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1.[Na+]
InChIInChI=1S/C16H13ClO4S.Na/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19;/h1-10H,11H2,(H,18,19);/q;+1/p-1/b10-9+;
InChIKeyPRFBWBYKWZVQJF-RRABGKBLSA-M
XLogP-0.71
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate?
The IUPAC name of sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate (CID 23668369) is sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate.
What is the SMILES notation for sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate?
The canonical SMILES for sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate is O=C([O-])c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate?
The InChIKey is PRFBWBYKWZVQJF-RRABGKBLSA-M. The full InChI is InChI=1S/C16H13ClO4S.Na/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19;/h1-10H,11H2,(H,18,19);/q;+1/p-1/b10-9+;.
What are the key properties of sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate?
sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate has a molecular weight of 358.78 g/mol, XLogP of -0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoate is sourced from PubChem (CID 23668369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).