2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene

C12H8BrF7O4S2 — CID 102192018

IUPAC2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene
SMILESO=S(=O)(C(C/C=C/c1cc(F)ccc1Br)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8BrF7O4S2/c13-9-5-4-8(14)6-7(9)2-1-3-10(25(21,22)11(15,16)17)26(23,24)12(18,19)20/h1-2,4-6,10H,3H2/b2-1+
InChIKeyWHYMSMSLDINYBR-OWOJBTEDSA-N
MW493.22 g/mol
LogP4.19
Rot. Bonds5

About 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene

2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene (PubChem CID 102192018) has the molecular formula C12H8BrF7O4S2 and a molecular weight of 493.22 g/mol. Its IUPAC name is 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene.

Molecular Properties

Compound Name2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene
PubChem CID102192018
Molecular FormulaC12H8BrF7O4S2
Molecular Weight493.22 g/mol
Exact Mass491.89
IUPAC Name2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene
SMILESO=S(=O)(C(C/C=C/c1cc(F)ccc1Br)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8BrF7O4S2/c13-9-5-4-8(14)6-7(9)2-1-3-10(25(21,22)11(15,16)17)26(23,24)12(18,19)20/h1-2,4-6,10H,3H2/b2-1+
InChIKeyWHYMSMSLDINYBR-OWOJBTEDSA-N
XLogP4.19
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.22
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene?
The IUPAC name of 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene (CID 102192018) is 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene.
What is the SMILES notation for 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene?
The canonical SMILES for 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene is O=S(=O)(C(C/C=C/c1cc(F)ccc1Br)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene?
The InChIKey is WHYMSMSLDINYBR-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H8BrF7O4S2/c13-9-5-4-8(14)6-7(9)2-1-3-10(25(21,22)11(15,16)17)26(23,24)12(18,19)20/h1-2,4-6,10H,3H2/b2-1+.
What are the key properties of 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene?
2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene has a molecular weight of 493.22 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]-1-bromo-4-fluorobenzene is sourced from PubChem (CID 102192018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).