methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate

C17H12ClNO4S — CID 2793048

IUPACmethyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO4S/c1-23-17(20)13-4-2-12(3-5-13)10-16(11-19)24(21,22)15-8-6-14(18)7-9-15/h2-10H,1H3
InChIKeyKPXZLXULXYYIDA-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.46
Rot. Bonds4

About methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate

methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate (PubChem CID 2793048) has the molecular formula C17H12ClNO4S and a molecular weight of 361.81 g/mol. Its IUPAC name is methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
PubChem CID2793048
Molecular FormulaC17H12ClNO4S
Molecular Weight361.81 g/mol
Exact Mass361.02
IUPAC Namemethyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO4S/c1-23-17(20)13-4-2-12(3-5-13)10-16(11-19)24(21,22)15-8-6-14(18)7-9-15/h2-10H,1H3
InChIKeyKPXZLXULXYYIDA-UHFFFAOYSA-N
XLogP3.46
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]methyl]benzoate
CID 51138256
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate
CID 3802181
methyl 4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]benzoate
CID 5009121
(2E,4E)-2-(4-chlorophenyl)sulfonyl-5-(4-methoxyphenyl)penta-2,4-dienenitrile
CID 6021673
4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid
CID 9109903
(E)-2-(4-chlorophenyl)sulfonyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 11187659

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate?
The IUPAC name of methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate (CID 2793048) is methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate is COC(=O)c1ccc(C=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate?
The InChIKey is KPXZLXULXYYIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4S/c1-23-17(20)13-4-2-12(3-5-13)10-16(11-19)24(21,22)15-8-6-14(18)7-9-15/h2-10H,1H3.
What are the key properties of methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate?
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate has a molecular weight of 361.81 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate is sourced from PubChem (CID 2793048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).