1-bromo-4-(2,2-difluoroethylsulfonyl)benzene

C8H7BrF2O2S — CID 84715319

IUPAC1-bromo-4-(2,2-difluoroethylsulfonyl)benzene
SMILESO=S(=O)(CC(F)F)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrF2O2S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4,8H,5H2
InChIKeyTXTLVDIWENHGDG-UHFFFAOYSA-N
MW285.11 g/mol
LogP2.49
Rot. Bonds3

About 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene

1-bromo-4-(2,2-difluoroethylsulfonyl)benzene (PubChem CID 84715319) has the molecular formula C8H7BrF2O2S and a molecular weight of 285.11 g/mol. Its IUPAC name is 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-difluoroethylsulfonyl)benzene
PubChem CID84715319
Molecular FormulaC8H7BrF2O2S
Molecular Weight285.11 g/mol
Exact Mass283.93
IUPAC Name1-bromo-4-(2,2-difluoroethylsulfonyl)benzene
SMILESO=S(=O)(CC(F)F)c1ccc(Br)cc1
InChIInChI=1S/C8H7BrF2O2S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4,8H,5H2
InChIKeyTXTLVDIWENHGDG-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene?
The IUPAC name of 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene (CID 84715319) is 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene is O=S(=O)(CC(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene?
The InChIKey is TXTLVDIWENHGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2O2S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4,8H,5H2.
What are the key properties of 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene?
1-bromo-4-(2,2-difluoroethylsulfonyl)benzene has a molecular weight of 285.11 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-difluoroethylsulfonyl)benzene is sourced from PubChem (CID 84715319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).