sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate

C15H10ClNaO4S — CID 102342332

IUPACsodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/S(=O)(=O)c2ccc(Cl)cc2)cc1.[Na+]
InChIInChI=1S/C15H11ClO4S.Na/c16-13-5-7-14(8-6-13)21(19,20)10-9-11-1-3-12(4-2-11)15(17)18;/h1-10H,(H,17,18);/q;+1/p-1/b10-9+;
InChIKeyVWFHQIWKVKAVND-RRABGKBLSA-M
MW344.75 g/mol
LogP-0.85
Rot. Bonds4

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

sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate (PubChem CID 102342332) has the molecular formula C15H10ClNaO4S and a molecular weight of 344.75 g/mol. Its IUPAC name is sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate
PubChem CID102342332
Molecular FormulaC15H10ClNaO4S
Molecular Weight344.75 g/mol
Exact Mass343.99
IUPAC Namesodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/S(=O)(=O)c2ccc(Cl)cc2)cc1.[Na+]
InChIInChI=1S/C15H11ClO4S.Na/c16-13-5-7-14(8-6-13)21(19,20)10-9-11-1-3-12(4-2-11)15(17)18;/h1-10H,(H,17,18);/q;+1/p-1/b10-9+;
InChIKeyVWFHQIWKVKAVND-RRABGKBLSA-M
XLogP-0.85
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
CID 76562419
(E)-1-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 13280987
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
4-[(4-chlorophenyl)sulfamoyl]benzoate
CID 7062536
1-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 2825859
3-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 2825861
2-(4-chlorophenyl)-2-[2-(4-chlorophenyl)ethenylsulfonyl]-N,N-dimethylethenamine
CID 4309248
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
CID 21252055
3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one
CID 2825843
dilithium;terephthalate
CID 14361651
1-chloro-4-[(E)-2-[(E)-2-(4-chlorophenyl)sulfonylethenyl]sulfanylethenyl]sulfonylbenzene
CID 11430477

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate?
The IUPAC name of sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate (CID 102342332) is sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate.
What is the SMILES notation for sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate?
The canonical SMILES for sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate is O=C([O-])c1ccc(/C=C/S(=O)(=O)c2ccc(Cl)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate?
The InChIKey is VWFHQIWKVKAVND-RRABGKBLSA-M. The full InChI is InChI=1S/C15H11ClO4S.Na/c16-13-5-7-14(8-6-13)21(19,20)10-9-11-1-3-12(4-2-11)15(17)18;/h1-10H,(H,17,18);/q;+1/p-1/b10-9+;.
What are the key properties of sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate?
sodium 4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]benzoate has a molecular weight of 344.75 g/mol, XLogP of -0.85, 4 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)sulfonylethenyl]benzoate is sourced from PubChem (CID 102342332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).