(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

C17H14FNO4S — CID 22000602

IUPAC(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)ccc1O
InChIInChI=1S/C17H14FNO4S/c1-2-23-17-10-12(3-8-16(17)20)9-15(11-19)24(21,22)14-6-4-13(18)5-7-14/h3-10,20H,2H2,1H3/b15-9+
InChIKeyXNGSMVHDZGGZEE-OQLLNIDSSA-N
MW347.37 g/mol
LogP3.27
Rot. Bonds5

About (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 22000602) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
PubChem CID22000602
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)ccc1O
InChIInChI=1S/C17H14FNO4S/c1-2-23-17-10-12(3-8-16(17)20)9-15(11-19)24(21,22)14-6-4-13(18)5-7-14/h3-10,20H,2H2,1H3/b15-9+
InChIKeyXNGSMVHDZGGZEE-OQLLNIDSSA-N
XLogP3.27
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 25052662
(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide
CID 22000632
2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4319890
3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4193786
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 136873420
2-(4-fluorophenyl)sulfonyl-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3922167
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 1186507

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (CID 22000602) is (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is CCOc1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2)ccc1O.
What is the InChIKey of (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is XNGSMVHDZGGZEE-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H14FNO4S/c1-2-23-17-10-12(3-8-16(17)20)9-15(11-19)24(21,22)14-6-4-13(18)5-7-14/h3-10,20H,2H2,1H3/b15-9+.
What are the key properties of (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 347.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 22000602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).