2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile

C16H12FNO2S — CID 4017594

IUPAC2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
SMILESCc1cccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H12FNO2S/c1-12-3-2-4-13(9-12)10-16(11-18)21(19,20)15-7-5-14(17)6-8-15/h2-10H,1H3
InChIKeyDJGMEHUCYQJVTR-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.47
Rot. Bonds3

About 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile

2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile (PubChem CID 4017594) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
PubChem CID4017594
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
SMILESCc1cccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H12FNO2S/c1-12-3-2-4-13(9-12)10-16(11-18)21(19,20)15-7-5-14(17)6-8-15/h2-10H,1H3
InChIKeyDJGMEHUCYQJVTR-UHFFFAOYSA-N
XLogP3.47
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.47
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

3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
(E)-3-(3-methylphenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828339
2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide
CID 2096617
(Z)-2-(4-fluorophenyl)sulfonyl-3-thiophen-3-ylprop-2-enenitrile
CID 2479212
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
(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)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile (CID 4017594) is 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile is Cc1cccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile?
The InChIKey is DJGMEHUCYQJVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c1-12-3-2-4-13(9-12)10-16(11-18)21(19,20)15-7-5-14(17)6-8-15/h2-10H,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile?
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile has a molecular weight of 301.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 4017594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).