2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile

C15H8Cl3NO2S — CID 1193897

IUPAC2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1c(Cl)ccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H8Cl3NO2S/c16-13-6-7-14(17)15(18)12(13)8-11(9-19)22(20,21)10-4-2-1-3-5-10/h1-8H
InChIKeyGBWVDUYXXRKFAR-UHFFFAOYSA-N
MW372.66 g/mol
LogP4.99
Rot. Bonds3

About 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile

2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile (PubChem CID 1193897) has the molecular formula C15H8Cl3NO2S and a molecular weight of 372.66 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
PubChem CID1193897
Molecular FormulaC15H8Cl3NO2S
Molecular Weight372.66 g/mol
Exact Mass370.93
IUPAC Name2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1c(Cl)ccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H8Cl3NO2S/c16-13-6-7-14(17)15(18)12(13)8-11(9-19)22(20,21)10-4-2-1-3-5-10/h1-8H
InChIKeyGBWVDUYXXRKFAR-UHFFFAOYSA-N
XLogP4.99
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(E)-2-(benzenesulfonyl)-3-chloroprop-2-enenitrile
CID 22243769
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
2-(benzenesulfonyl)-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
CID 2739774
2-(benzenesulfonyl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4994389
3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 734953
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3479951
2-(benzenesulfonyl)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4586674
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
CID 54401194
(Z)-2-(benzenesulfonyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrrol-2-yl]prop-2-enenitrile
CID 2211452

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile (CID 1193897) is 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile is N#CC(=Cc1c(Cl)ccc(Cl)c1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile?
The InChIKey is GBWVDUYXXRKFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3NO2S/c16-13-6-7-14(17)15(18)12(13)8-11(9-19)22(20,21)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile has a molecular weight of 372.66 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1193897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).