1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene

C9H9BrF2O2S — CID 90217654

IUPAC1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(Br)c(C(F)F)c1
InChIInChI=1S/C9H9BrF2O2S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5,9H,2H2,1H3
InChIKeyCHVCNOCIPUXUGX-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.18
Rot. Bonds3

About 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene

1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene (PubChem CID 90217654) has the molecular formula C9H9BrF2O2S and a molecular weight of 299.14 g/mol. Its IUPAC name is 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene
PubChem CID90217654
Molecular FormulaC9H9BrF2O2S
Molecular Weight299.14 g/mol
Exact Mass297.95
IUPAC Name1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(Br)c(C(F)F)c1
InChIInChI=1S/C9H9BrF2O2S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5,9H,2H2,1H3
InChIKeyCHVCNOCIPUXUGX-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene?
The IUPAC name of 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene (CID 90217654) is 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene.
What is the SMILES notation for 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene?
The canonical SMILES for 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene is CCS(=O)(=O)c1ccc(Br)c(C(F)F)c1.
What is the InChIKey of 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene?
The InChIKey is CHVCNOCIPUXUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O2S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5,9H,2H2,1H3.
What are the key properties of 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene?
1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene has a molecular weight of 299.14 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(difluoromethyl)-4-ethylsulfonylbenzene is sourced from PubChem (CID 90217654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).