4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid

C16H9Cl2NO4S — CID 9109903

IUPAC4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H9Cl2NO4S/c17-12-5-6-14(18)15(8-12)24(22,23)13(9-19)7-10-1-3-11(4-2-10)16(20)21/h1-8H,(H,20,21)/b13-7+
InChIKeyFTKFVCAAGXFYLO-NTUHNPAUSA-N
MW382.22 g/mol
LogP4.03
Rot. Bonds4

About 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid

4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid (PubChem CID 9109903) has the molecular formula C16H9Cl2NO4S and a molecular weight of 382.22 g/mol. Its IUPAC name is 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid
PubChem CID9109903
Molecular FormulaC16H9Cl2NO4S
Molecular Weight382.22 g/mol
Exact Mass380.96
IUPAC Name4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H9Cl2NO4S/c17-12-5-6-14(18)15(8-12)24(22,23)13(9-19)7-10-1-3-11(4-2-10)16(20)21/h1-8H,(H,20,21)/b13-7+
InChIKeyFTKFVCAAGXFYLO-NTUHNPAUSA-N
XLogP4.03
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
CID 52771899
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 51427756
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2714192
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
CID 99819273
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
CID 9446922
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
CID 76871258
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 2414859
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid (CID 9109903) is 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid is N#C/C(=C\c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid?
The InChIKey is FTKFVCAAGXFYLO-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H9Cl2NO4S/c17-12-5-6-14(18)15(8-12)24(22,23)13(9-19)7-10-1-3-11(4-2-10)16(20)21/h1-8H,(H,20,21)/b13-7+.
What are the key properties of 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid?
4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid has a molecular weight of 382.22 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid is sourced from PubChem (CID 9109903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).