2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile

C11H10ClNO3S — CID 5180355

IUPAC2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
SMILESCCOC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3S/c1-2-16-8-11(7-13)17(14,15)10-5-3-9(12)4-6-10/h3-6,8H,2H2,1H3
InChIKeySUWQYQRJDNCPOP-UHFFFAOYSA-N
MW271.73 g/mol
LogP2.52
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile

2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile (PubChem CID 5180355) has the molecular formula C11H10ClNO3S and a molecular weight of 271.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
PubChem CID5180355
Molecular FormulaC11H10ClNO3S
Molecular Weight271.73 g/mol
Exact Mass271.01
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile
SMILESCCOC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO3S/c1-2-16-8-11(7-13)17(14,15)10-5-3-9(12)4-6-10/h3-6,8H,2H2,1H3
InChIKeySUWQYQRJDNCPOP-UHFFFAOYSA-N
XLogP2.52
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.73
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 736725
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 733344
(E)-2-(4-chlorophenyl)sulfonyl-3-ethoxypent-2-enenitrile
CID 15414713
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
ethyl (2S)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate
CID 93475763
ethyl (2R)-2-[[(E)-2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]amino]-2-phenylacetate
CID 93475762
(E)-2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
CID 6047608
2-(4-chlorophenyl)sulfonyl-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enenitrile
CID 4246735
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048
(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
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 1186507

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile (CID 5180355) is 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile is CCOC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile?
The InChIKey is SUWQYQRJDNCPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c1-2-16-8-11(7-13)17(14,15)10-5-3-9(12)4-6-10/h3-6,8H,2H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile?
2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile has a molecular weight of 271.73 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 5180355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).