1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene

C26H27FO4S2 — CID 135071138

IUPAC1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(/C=C/CC(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H27FO4S2/c1-21(2)20-23-17-15-22(16-18-23)10-9-19-26(27,32(28,29)24-11-5-3-6-12-24)33(30,31)25-13-7-4-8-14-25/h3-18,21H,19-20H2,1-2H3/b10-9+
InChIKeySMMWBXDRBKKJJV-MDZDMXLPSA-N
MW486.63 g/mol
LogP5.86
Rot. Bonds9

About 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene

1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene (PubChem CID 135071138) has the molecular formula C26H27FO4S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene
PubChem CID135071138
Molecular FormulaC26H27FO4S2
Molecular Weight486.63 g/mol
Exact Mass486.13
IUPAC Name1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc(/C=C/CC(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H27FO4S2/c1-21(2)20-23-17-15-22(16-18-23)10-9-19-26(27,32(28,29)24-11-5-3-6-12-24)33(30,31)25-13-7-4-8-14-25/h3-18,21H,19-20H2,1-2H3/b10-9+
InChIKeySMMWBXDRBKKJJV-MDZDMXLPSA-N
XLogP5.86
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-4,4-bis(benzenesulfonyl)pent-1-enyl]benzene
CID 11015444
[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433
4-[4-(2-methylpropyl)phenyl]but-3-enal
CID 170482081
1-(2-methylpropyl)-4-[2-[2-[4-(2-methylpropyl)phenyl]ethenylsulfonyl]ethenyl]benzene
CID 139796540
1-(2-methylpropyl)-4-(3-phenylbut-1-enyl)benzene
CID 162348170
(E)-3-[4-(trifluoromethylsulfonyl)phenyl]prop-2-en-1-ol
CID 10706849
1-(2-methylpropyl)-4-[(Z)-prop-1-enyl]benzene
CID 142899805
N,N-bis[4-(2-methylpropyl)phenyl]benzenesulfonamide
CID 141472327
ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene
CID 160599750
1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid
CID 173055994
4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
CID 158718843
[(E)-3-[4-(2-methylpropyl)phenyl]prop-2-enyl] acetate
CID 118260411

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene (CID 135071138) is 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene is CC(C)Cc1ccc(/C=C/CC(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene?
The InChIKey is SMMWBXDRBKKJJV-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H27FO4S2/c1-21(2)20-23-17-15-22(16-18-23)10-9-19-26(27,32(28,29)24-11-5-3-6-12-24)33(30,31)25-13-7-4-8-14-25/h3-18,21H,19-20H2,1-2H3/b10-9+.
What are the key properties of 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene?
1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene has a molecular weight of 486.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 135071138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).