(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile

C15H8Cl3NO3S — CID 52771899

IUPAC(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H8Cl3NO3S/c16-10-2-3-12(17)15(7-10)23(21,22)11(8-19)5-9-1-4-14(20)13(18)6-9/h1-7,20H/b11-5-
InChIKeyFPUMSVCLNBSBSR-WZUFQYTHSA-N
MW388.66 g/mol
LogP4.69
Rot. Bonds3

About (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile

(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile (PubChem CID 52771899) has the molecular formula C15H8Cl3NO3S and a molecular weight of 388.66 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
PubChem CID52771899
Molecular FormulaC15H8Cl3NO3S
Molecular Weight388.66 g/mol
Exact Mass386.93
IUPAC Name(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile
SMILESN#C/C(=C/c1ccc(O)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H8Cl3NO3S/c16-10-2-3-12(17)15(7-10)23(21,22)11(8-19)5-9-1-4-14(20)13(18)6-9/h1-7,20H/b11-5-
InChIKeyFPUMSVCLNBSBSR-WZUFQYTHSA-N
XLogP4.69
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.66
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile (CID 52771899) is (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile is N#C/C(=C/c1ccc(O)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is FPUMSVCLNBSBSR-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H8Cl3NO3S/c16-10-2-3-12(17)15(7-10)23(21,22)11(8-19)5-9-1-4-14(20)13(18)6-9/h1-7,20H/b11-5-.
What are the key properties of (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile?
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 388.66 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4-hydroxyphenyl)-2-(2,5-dichlorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 52771899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).