1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene

C15H13BrF8O2S — CID 59438866

IUPAC1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESC=CC(Br)(Cc1ccc(C(F)(F)C(F)(F)F)cc1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C15H13BrF8O2S/c1-2-12(16,27(25,26)8-7-13(17,18)19)9-10-3-5-11(6-4-10)14(20,21)15(22,23)24/h2-6H,1,7-9H2
InChIKeyBCQWKQFJHZBCCX-UHFFFAOYSA-N
MW489.22 g/mol
LogP5.53
Rot. Bonds7

About 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene

1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene (PubChem CID 59438866) has the molecular formula C15H13BrF8O2S and a molecular weight of 489.22 g/mol. Its IUPAC name is 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene.

Molecular Properties

Compound Name1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
PubChem CID59438866
Molecular FormulaC15H13BrF8O2S
Molecular Weight489.22 g/mol
Exact Mass487.97
IUPAC Name1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene
SMILESC=CC(Br)(Cc1ccc(C(F)(F)C(F)(F)F)cc1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C15H13BrF8O2S/c1-2-12(16,27(25,26)8-7-13(17,18)19)9-10-3-5-11(6-4-10)14(20,21)15(22,23)24/h2-6H,1,7-9H2
InChIKeyBCQWKQFJHZBCCX-UHFFFAOYSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.22
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(Ethenylsulfonylmethyl)-3,5-bis(trifluoromethyl)benzene
CID 168288438
4-Trifluoromethylbenzylmethylsulfone
CID 2761421
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)methyl]benzene
CID 86227880
2,3-Dibromopropylsulfonylmethylbenzene
CID 313699
2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9862765
4-(Trifluoromethyl)benzeneethanesulfonyl chloride
CID 82160200
3-[4-(Trifluoromethyl)phenyl]propane-1-sulfonyl chloride
CID 137838450
2-(Difluoromethylsulfonyl)ethylbenzene
CID 155534948
2,2,2-Trifluoroethylsulfonylmethylbenzene
CID 10799921
1-(Trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonylmethyl]benzene
CID 14242491
4-[Bis(trifluoromethylsulfonyl)methyl]toluene
CID 14711554
1-[2,2-Bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene
CID 141333483

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene?
The IUPAC name of 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene (CID 59438866) is 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene.
What is the SMILES notation for 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene?
The canonical SMILES for 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene is C=CC(Br)(Cc1ccc(C(F)(F)C(F)(F)F)cc1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene?
The InChIKey is BCQWKQFJHZBCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF8O2S/c1-2-12(16,27(25,26)8-7-13(17,18)19)9-10-3-5-11(6-4-10)14(20,21)15(22,23)24/h2-6H,1,7-9H2.
What are the key properties of 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene?
1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene has a molecular weight of 489.22 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(3,3,3-trifluoropropylsulfonyl)but-3-enyl]-4-(1,1,2,2,2-pentafluoroethyl)benzene is sourced from PubChem (CID 59438866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).