1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene

C26H27FO4S2 — CID 44541794

IUPAC1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene
SMILESC=C[C@H](c1ccc(CC(C)C)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27FO4S2/c1-4-25(22-17-15-21(16-18-22)19-20(2)3)26(27,32(28,29)23-11-7-5-8-12-23)33(30,31)24-13-9-6-10-14-24/h4-18,20,25H,1,19H2,2-3H3/t25-/m1/s1
InChIKeyNWZRYSYHNQMAAV-RUZDIDTESA-N
MW486.63 g/mol
LogP5.73
Rot. Bonds9

About 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene

1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene (PubChem CID 44541794) has the molecular formula C26H27FO4S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene
PubChem CID44541794
Molecular FormulaC26H27FO4S2
Molecular Weight486.63 g/mol
Exact Mass486.13
IUPAC Name1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene
SMILESC=C[C@H](c1ccc(CC(C)C)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27FO4S2/c1-4-25(22-17-15-21(16-18-22)19-20(2)3)26(27,32(28,29)23-11-7-5-8-12-23)33(30,31)24-13-9-6-10-14-24/h4-18,20,25H,1,19H2,2-3H3/t25-/m1/s1
InChIKeyNWZRYSYHNQMAAV-RUZDIDTESA-N
XLogP5.73
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 ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 9905412
1,2-Difluoro-4-(3,4-dimethylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10595453
1,2-Difluoro-4-(4-methylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10832238
2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
US9771320, Example 7
CID 118212311
[2-(Benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
p,p'-Dicumylsulfone
CID 93843
(4-tert-Butylphenyl)diphenylsulfonium triflate
CID 2783197
(2-(4-(Methylsulfonyl)phenyl)hex-1-ene-1,1-diyl)dibenzene
CID 10408088
1-((Z)-1,2-Diphenyl-oct-1-enyl)-4-methanesulfonyl-benzene
CID 11247111
1-fluoro-4-{(E)-2-[4-(methylsulfonyl)phenyl]-2-phenylvinyl}benzene
CID 11291120
1-(1,2-Diphenyl-vinyl)-4-methanesulfonyl-benzene
CID 44388871

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene (CID 44541794) is 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene is C=C[C@H](c1ccc(CC(C)C)cc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene?
The InChIKey is NWZRYSYHNQMAAV-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27FO4S2/c1-4-25(22-17-15-21(16-18-22)19-20(2)3)26(27,32(28,29)23-11-7-5-8-12-23)33(30,31)24-13-9-6-10-14-24/h4-18,20,25H,1,19H2,2-3H3/t25-/m1/s1.
What are the key properties of 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene?
1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene has a molecular weight of 486.63 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 44541794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).