1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene

C25H22Br2F2O2S — CID 135071140

IUPAC1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene
SMILESCC(CC(F)(F)S(=O)(=O)c1ccccc1)=C(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C25H22Br2F2O2S/c1-18(17-25(28,29)32(30,31)24-5-3-2-4-6-24)21(15-19-7-11-22(26)12-8-19)16-20-9-13-23(27)14-10-20/h2-14H,15-17H2,1H3
InChIKeyNPKCWXIFRMHQHS-UHFFFAOYSA-N
MW584.32 g/mol
LogP7.77
Rot. Bonds8

About 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene

1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene (PubChem CID 135071140) has the molecular formula C25H22Br2F2O2S and a molecular weight of 584.32 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene
PubChem CID135071140
Molecular FormulaC25H22Br2F2O2S
Molecular Weight584.32 g/mol
Exact Mass581.97
IUPAC Name1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene
SMILESCC(CC(F)(F)S(=O)(=O)c1ccccc1)=C(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C25H22Br2F2O2S/c1-18(17-25(28,29)32(30,31)24-5-3-2-4-6-24)21(15-19-7-11-22(26)12-8-19)16-20-9-13-23(27)14-10-20/h2-14H,15-17H2,1H3
InChIKeyNPKCWXIFRMHQHS-UHFFFAOYSA-N
XLogP7.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.32
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sulfones
CID 12501714
1-[(E,3R)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobut-1-enyl]-4-bromobenzene
CID 16079189
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene
CID 44519486
1-bromo-4-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]benzene
CID 101381819
1-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-bromobenzene
CID 101784109
[3-(Benzenesulfonyl)-3,3-difluoro-1-phenylprop-1-enyl]benzene
CID 102348345
1-[4-(Benzenesulfonyl)-4,4-difluorobut-1-en-2-yl]-3-bromobenzene
CID 135070680
1-[2-(Benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene
CID 138972395
1-[2-(Benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-3-bromobenzene
CID 138972399
1-[(1S)-2-(benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene
CID 138974044
1-[(1R)-2-(benzenesulfonyl)-1-fluoroethyl]-4-bromobenzene
CID 139124011
1-Bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene
CID 154714006

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene?
The IUPAC name of 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene (CID 135071140) is 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene?
The canonical SMILES for 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene is CC(CC(F)(F)S(=O)(=O)c1ccccc1)=C(Cc1ccc(Br)cc1)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene?
The InChIKey is NPKCWXIFRMHQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2F2O2S/c1-18(17-25(28,29)32(30,31)24-5-3-2-4-6-24)21(15-19-7-11-22(26)12-8-19)16-20-9-13-23(27)14-10-20/h2-14H,15-17H2,1H3.
What are the key properties of 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene?
1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene has a molecular weight of 584.32 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene is sourced from PubChem (CID 135071140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).