2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile

C14H13ClF3NO2S — CID 4993542

IUPAC2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)C(C#N)=Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H13ClF3NO2S/c1-13(2,3)22(20,21)11(8-19)6-9-4-5-10(7-12(9)15)14(16,17)18/h4-7H,1-3H3
InChIKeyGQYWSPGOSQQVNJ-UHFFFAOYSA-N
MW351.78 g/mol
LogP4.44
Rot. Bonds2

About 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile

2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 4993542) has the molecular formula C14H13ClF3NO2S and a molecular weight of 351.78 g/mol. Its IUPAC name is 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID4993542
Molecular FormulaC14H13ClF3NO2S
Molecular Weight351.78 g/mol
Exact Mass351.03
IUPAC Name2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCC(C)(C)S(=O)(=O)C(C#N)=Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H13ClF3NO2S/c1-13(2,3)22(20,21)11(8-19)6-9-4-5-10(7-12(9)15)14(16,17)18/h4-7H,1-3H3
InChIKeyGQYWSPGOSQQVNJ-UHFFFAOYSA-N
XLogP4.44
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 54.44
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)-3-(2-chlorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
CID 6364745
(E)-2-tert-butylsulfonyl-3-(4-chloro-1-methylpyrazol-3-yl)prop-2-enenitrile
CID 6364743
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 51427756
(E)-2-tert-butylsulfonyl-3-[2-methyl-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 142674711
N'-[(E)-2-tert-butylsulfonyl-2-cyanoethenyl]-3,4-dichlorobenzenesulfonohydrazide
CID 2819481
2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile
CID 67703161
(E)-3-(2-chlorophenyl)-2-methylsulfonylprop-2-enenitrile
CID 8828255
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
(E)-3-(2,4-dichlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enenitrile
CID 68946912
3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482778
2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3287321
N-[(E)-[(E)-4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino]ethenamine
CID 142918257

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 4993542) is 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile is CC(C)(C)S(=O)(=O)C(C#N)=Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is GQYWSPGOSQQVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO2S/c1-13(2,3)22(20,21)11(8-19)6-9-4-5-10(7-12(9)15)14(16,17)18/h4-7H,1-3H3.
What are the key properties of 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 351.78 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 4993542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).