[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate

C18H14FNO4S — CID 25052474

IUPAC[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(\C#N)S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C18H14FNO4S/c1-13(21)24-17-8-4-14(5-9-17)10-18(11-20)25(22,23)12-15-2-6-16(19)7-3-15/h2-10H,12H2,1H3/b18-10+
InChIKeyYQKZSABOMRTOPU-VCHYOVAHSA-N
MW359.38 g/mol
LogP3.23
Rot. Bonds5

About [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate

[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate (PubChem CID 25052474) has the molecular formula C18H14FNO4S and a molecular weight of 359.38 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
PubChem CID25052474
Molecular FormulaC18H14FNO4S
Molecular Weight359.38 g/mol
Exact Mass359.06
IUPAC Name[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C(\C#N)S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C18H14FNO4S/c1-13(21)24-17-8-4-14(5-9-17)10-18(11-20)25(22,23)12-15-2-6-16(19)7-3-15/h2-10H,12H2,1H3/b18-10+
InChIKeyYQKZSABOMRTOPU-VCHYOVAHSA-N
XLogP3.23
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 87630214
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 74421258
(E)-2-[(4-fluorophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 25052713
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943900
(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943906
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enenitrile
CID 2677666
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68946912

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate (CID 25052474) is [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C(\C#N)S(=O)(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate?
The InChIKey is YQKZSABOMRTOPU-VCHYOVAHSA-N. The full InChI is InChI=1S/C18H14FNO4S/c1-13(21)24-17-8-4-14(5-9-17)10-18(11-20)25(22,23)12-15-2-6-16(19)7-3-15/h2-10H,12H2,1H3/b18-10+.
What are the key properties of [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate?
[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate has a molecular weight of 359.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate is sourced from PubChem (CID 25052474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).