(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile

C16H10Cl2FNO2S — CID 68946912

IUPAC(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H10Cl2FNO2S/c17-13-4-3-12(16(18)8-13)7-15(9-20)23(21,22)10-11-1-5-14(19)6-2-11/h1-8H,10H2/b15-7+
InChIKeyXPFDHHYNZBPULB-VIZOYTHASA-N
MW370.23 g/mol
LogP4.61
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile

(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile (PubChem CID 68946912) has the molecular formula C16H10Cl2FNO2S and a molecular weight of 370.23 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
PubChem CID68946912
Molecular FormulaC16H10Cl2FNO2S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C16H10Cl2FNO2S/c17-13-4-3-12(16(18)8-13)7-15(9-20)23(21,22)10-11-1-5-14(19)6-2-11/h1-8H,10H2/b15-7+
InChIKeyXPFDHHYNZBPULB-VIZOYTHASA-N
XLogP4.61
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 54.61
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

(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
(E)-2-benzylsulfonyl-3-(2-chlorophenyl)prop-2-enenitrile
CID 68942208
(E)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2,4-dihydroxyphenyl)prop-2-enenitrile
CID 68943109
2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(2-hydroxyphenyl)prop-2-enenitrile
CID 68946884
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-phenylprop-2-enenitrile
CID 68942159
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
(E)-3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 25052503
3-(5-chloro-1H-indol-3-yl)-2-[(2,4-dichlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68944420
(Z)-3-(5-bromo-1H-indol-3-yl)-2-[(4-chlorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68945682

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile (CID 68946912) is (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile?
The InChIKey is XPFDHHYNZBPULB-VIZOYTHASA-N. The full InChI is InChI=1S/C16H10Cl2FNO2S/c17-13-4-3-12(16(18)8-13)7-15(9-20)23(21,22)10-11-1-5-14(19)6-2-11/h1-8H,10H2/b15-7+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile?
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile has a molecular weight of 370.23 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 68946912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).