1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene

C18H20BrFO2S — CID 154714006

IUPAC1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrFO2S/c1-18(2,3)14-6-10-16(11-7-14)23(21,22)12-17(20)13-4-8-15(19)9-5-13/h4-11,17H,12H2,1-3H3
InChIKeyWRYXSYXQWBVQQZ-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.23
Rot. Bonds4

About 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene

1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene (PubChem CID 154714006) has the molecular formula C18H20BrFO2S and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene
PubChem CID154714006
Molecular FormulaC18H20BrFO2S
Molecular Weight399.33 g/mol
Exact Mass398.04
IUPAC Name1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrFO2S/c1-18(2,3)14-6-10-16(11-7-14)23(21,22)12-17(20)13-4-8-15(19)9-5-13/h4-11,17H,12H2,1-3H3
InChIKeyWRYXSYXQWBVQQZ-UHFFFAOYSA-N
XLogP5.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bromo-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-thiophene
CID 9822874
1-tert-Butyl-4-((E)-2-phenyl-ethenesulfonyl)-benzene
CID 5382413
1-Bromo-4-tosylbenzene
CID 11426909
1-Bromo-4-{[(4-methylphenyl)sulfonyl]methyl}benzene
CID 2996005
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-4-bromobenzene
CID 44519486
1-tert-butyl-4-[(1S,2R)-1-fluoro-1-phenylpropan-2-yl]sulfonylbenzene
CID 102600138
1-[5-(Benzenesulfonyl)-2-[(4-bromophenyl)methyl]-5,5-difluoro-3-methylpent-2-enyl]-4-bromobenzene
CID 135071140
1-[2-(Benzenesulfonyl)-1-(trifluoromethylsulfanyl)ethyl]-4-bromobenzene
CID 138972395
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-fluoro-2-phenylethyl)sulfonylbenzene
CID 154713333
1-[2-(4-Tert-butylphenyl)sulfonyl-1-fluoroethyl]-4-methylbenzene
CID 154714003

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene?
The IUPAC name of 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene (CID 154714006) is 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene is CC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene?
The InChIKey is WRYXSYXQWBVQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO2S/c1-18(2,3)14-6-10-16(11-7-14)23(21,22)12-17(20)13-4-8-15(19)9-5-13/h4-11,17H,12H2,1-3H3.
What are the key properties of 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene?
1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene has a molecular weight of 399.33 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzene is sourced from PubChem (CID 154714006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).