[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene

C12H10F6O4S2 — CID 102192017

IUPAC[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene
SMILESO=S(=O)(C(C/C=C/c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O4S2/c13-11(14,15)23(19,20)10(24(21,22)12(16,17)18)8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKeyFGYMRADOTQEAOH-QPJJXVBHSA-N
MW396.33 g/mol
LogP3.29
Rot. Bonds5

About [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene

[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene (PubChem CID 102192017) has the molecular formula C12H10F6O4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene
PubChem CID102192017
Molecular FormulaC12H10F6O4S2
Molecular Weight396.33 g/mol
Exact Mass395.99
IUPAC Name[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene
SMILESO=S(=O)(C(C/C=C/c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O4S2/c13-11(14,15)23(19,20)10(24(21,22)12(16,17)18)8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKeyFGYMRADOTQEAOH-QPJJXVBHSA-N
XLogP3.29
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene
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[(E,2R)-5-phenylpent-4-en-2-yl]benzene
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4-chloropent-1-enylbenzene
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stilbene;sulfuric acid
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3-phenylprop-2-enyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
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[(E)-3-(trifluoromethylsulfinyl)prop-1-enyl]benzene
CID 122223151
[(E)-3-[(S)-trifluoromethylsulfinyl]prop-1-enyl]benzene
CID 139248357
(E)-2-ethenyl-5-phenylpent-4-enoic acid
CID 101258339
(1E,7E)-5-hydroxy-1,8-diphenylocta-1,7-dien-4-one
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[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate
CID 125475043

Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene?
The IUPAC name of [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene (CID 102192017) is [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene.
What is the SMILES notation for [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene?
The canonical SMILES for [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene is O=S(=O)(C(C/C=C/c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene?
The InChIKey is FGYMRADOTQEAOH-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H10F6O4S2/c13-11(14,15)23(19,20)10(24(21,22)12(16,17)18)8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+.
What are the key properties of [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene?
[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene has a molecular weight of 396.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene is sourced from PubChem (CID 102192017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).