[(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate

C17H11BrF6O3S — CID 135054057

IUPAC[(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C(/Br)c2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H11BrF6O3S/c1-10-2-8-13(9-3-10)28(25,26)27-15(17(22,23)24)14(18)11-4-6-12(7-5-11)16(19,20)21/h2-9H,1H3/b15-14+
InChIKeyKMNUYXGCOAQTOH-CCEZHUSRSA-N
MW489.23 g/mol
LogP6.05
Rot. Bonds4

About [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate

[(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 135054057) has the molecular formula C17H11BrF6O3S and a molecular weight of 489.23 g/mol. Its IUPAC name is [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate
PubChem CID135054057
Molecular FormulaC17H11BrF6O3S
Molecular Weight489.23 g/mol
Exact Mass487.95
IUPAC Name[(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C(/Br)c2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H11BrF6O3S/c1-10-2-8-13(9-3-10)28(25,26)27-15(17(22,23)24)14(18)11-4-6-12(7-5-11)16(19,20)21/h2-9H,1H3/b15-14+
InChIKeyKMNUYXGCOAQTOH-CCEZHUSRSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.23
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
4-methyl-N-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]benzenesulfonamide
CID 102442285
(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 134997728
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate
CID 2799622
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
CID 162400134
ethyl 2,3-dibromo-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 54144529

Frequently Asked Questions

What is the IUPAC name of [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate (CID 135054057) is [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C(=C(/Br)c2ccc(C(F)(F)F)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is KMNUYXGCOAQTOH-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H11BrF6O3S/c1-10-2-8-13(9-3-10)28(25,26)27-15(17(22,23)24)14(18)11-4-6-12(7-5-11)16(19,20)21/h2-9H,1H3/b15-14+.
What are the key properties of [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate?
[(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 489.23 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-bromo-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135054057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).