1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene

C10H11BrF2O3S — CID 70979677

IUPAC1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc(Br)c(OC(F)F)c1
InChIInChI=1S/C10H11BrF2O3S/c1-6(2)17(14,15)7-3-4-8(11)9(5-7)16-10(12)13/h3-6,10H,1-2H3
InChIKeyQNAARXDHPBNAKN-UHFFFAOYSA-N
MW329.16 g/mol
LogP3.23
Rot. Bonds4

About 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene

1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene (PubChem CID 70979677) has the molecular formula C10H11BrF2O3S and a molecular weight of 329.16 g/mol. Its IUPAC name is 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene
PubChem CID70979677
Molecular FormulaC10H11BrF2O3S
Molecular Weight329.16 g/mol
Exact Mass327.96
IUPAC Name1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc(Br)c(OC(F)F)c1
InChIInChI=1S/C10H11BrF2O3S/c1-6(2)17(14,15)7-3-4-8(11)9(5-7)16-10(12)13/h3-6,10H,1-2H3
InChIKeyQNAARXDHPBNAKN-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene (CID 70979677) is 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1ccc(Br)c(OC(F)F)c1.
What is the InChIKey of 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene?
The InChIKey is QNAARXDHPBNAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O3S/c1-6(2)17(14,15)7-3-4-8(11)9(5-7)16-10(12)13/h3-6,10H,1-2H3.
What are the key properties of 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene?
1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene has a molecular weight of 329.16 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(difluoromethoxy)-4-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 70979677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).