(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile

C18H16FNO3S — CID 2677666

IUPAC(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3S/c1-2-11-23-16-7-3-14(4-8-16)12-18(13-20)24(21,22)17-9-5-15(19)6-10-17/h3-10,12H,2,11H2,1H3/b18-12+
InChIKeySLOSTQXPOUMDMD-LDADJPATSA-N
MW345.40 g/mol
LogP3.95
Rot. Bonds6

About (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile

(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile (PubChem CID 2677666) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
PubChem CID2677666
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3S/c1-2-11-23-16-7-3-14(4-8-16)12-18(13-20)24(21,22)17-9-5-15(19)6-10-17/h3-10,12H,2,11H2,1H3/b18-12+
InChIKeySLOSTQXPOUMDMD-LDADJPATSA-N
XLogP3.95
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3922167
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
2-(4-chlorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 4643696
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
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
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
(E)-2-formyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 178022532
(Z)-2-(4-fluorophenyl)sulfonyl-3-thiophen-3-ylprop-2-enenitrile
CID 2479212
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
2-(benzenesulfonyl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5212336
2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile (CID 2677666) is (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile?
The InChIKey is SLOSTQXPOUMDMD-LDADJPATSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-2-11-23-16-7-3-14(4-8-16)12-18(13-20)24(21,22)17-9-5-15(19)6-10-17/h3-10,12H,2,11H2,1H3/b18-12+.
What are the key properties of (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile?
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile has a molecular weight of 345.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2677666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).