3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C16H11ClFNO2S — CID 734953

IUPAC3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)=Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H11ClFNO2S/c1-11-5-7-12(8-6-11)22(20,21)13(10-19)9-14-15(17)3-2-4-16(14)18/h2-9H,1H3
InChIKeyAHXKMMDRHURMKH-UHFFFAOYSA-N
MW335.79 g/mol
LogP4.13
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 734953) has the molecular formula C16H11ClFNO2S and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID734953
Molecular FormulaC16H11ClFNO2S
Molecular Weight335.79 g/mol
Exact Mass335.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)=Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C16H11ClFNO2S/c1-11-5-7-12(8-6-11)22(20,21)13(10-19)9-14-15(17)3-2-4-16(14)18/h2-9H,1H3
InChIKeyAHXKMMDRHURMKH-UHFFFAOYSA-N
XLogP4.13
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213636
2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 1193897
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 97032798
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 9042055
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
3-(2-chlorophenyl)-2-(4-methoxyphenyl)sulfonylprop-2-enenitrile
CID 54472318
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 734953) is 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)C(C#N)=Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is AHXKMMDRHURMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2S/c1-11-5-7-12(8-6-11)22(20,21)13(10-19)9-14-15(17)3-2-4-16(14)18/h2-9H,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 335.79 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 734953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).