1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene

C30H28BrF3O4S2 — CID 158676034

IUPAC1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
SMILESCS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3O2S.C13H11BrO2S/c1-23(21,22)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20;1-17(15,16)13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h4-11H,2-3,12H2,1H3;2-9H,1H3
InChIKeyIENOAOVMIIRXOQ-UHFFFAOYSA-N
MW653.58 g/mol
LogP8.16
Rot. Bonds7

About 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene

1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene (PubChem CID 158676034) has the molecular formula C30H28BrF3O4S2 and a molecular weight of 653.58 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
PubChem CID158676034
Molecular FormulaC30H28BrF3O4S2
Molecular Weight653.58 g/mol
Exact Mass652.06
IUPAC Name1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene
SMILESCS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H17F3O2S.C13H11BrO2S/c1-23(21,22)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20;1-17(15,16)13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h4-11H,2-3,12H2,1H3;2-9H,1H3
InChIKeyIENOAOVMIIRXOQ-UHFFFAOYSA-N
XLogP8.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.58
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(E)-4,4-bis(benzenesulfonyl)-4-fluorobut-1-enyl]-4-bromobenzene
CID 101784109
1-[5-(Benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene
CID 135071140
1-Bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene
CID 154714006
4-Bromo-1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 21223984
5-[5-(4-Bromophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22746687
1-[5-(4-Bromophenyl)cyclopenta-1,4-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
CID 22746699
4-Bromo-2-(methylsulfonyl)-4'-(trifluoromethyl)biphenyl
CID 58521974
1-[2-(4-Bromophenyl)cyclopenta-1,3-dien-1-yl]-2,5-difluoro-4-methylsulfonylbenzene
CID 69881365
4-[2-(4-Bromophenyl)cyclopenten-1-yl]-2-fluoro-1-methylsulfonylbenzene
CID 69970627
1-(4-Bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene
CID 70397895

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The IUPAC name of 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene (CID 158676034) is 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene.
What is the SMILES notation for 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The canonical SMILES for 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene is CS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1.CS(=O)(=O)c1ccc(-c2ccc(CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
The InChIKey is IENOAOVMIIRXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O2S.C13H11BrO2S/c1-23(21,22)16-10-8-15(9-11-16)14-6-4-13(5-7-14)3-2-12-17(18,19)20;1-17(15,16)13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h4-11H,2-3,12H2,1H3;2-9H,1H3.
What are the key properties of 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene?
1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene has a molecular weight of 653.58 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-methylsulfonylbenzene;1-(4-methylsulfonylphenyl)-4-(4,4,4-trifluorobutyl)benzene is sourced from PubChem (CID 158676034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).