4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one

C10H6BrF3O3S — CID 164883141

IUPAC4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one
SMILESO=C1c2c(S(=O)(=O)C(F)F)ccc(Br)c2CC1F
InChIInChI=1S/C10H6BrF3O3S/c11-5-1-2-7(18(16,17)10(13)14)8-4(5)3-6(12)9(8)15/h1-2,6,10H,3H2
InChIKeyBPIDIVRVBWMTKE-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.52
Rot. Bonds2

About 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one

4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one (PubChem CID 164883141) has the molecular formula C10H6BrF3O3S and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one
PubChem CID164883141
Molecular FormulaC10H6BrF3O3S
Molecular Weight343.12 g/mol
Exact Mass341.92
IUPAC Name4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one
SMILESO=C1c2c(S(=O)(=O)C(F)F)ccc(Br)c2CC1F
InChIInChI=1S/C10H6BrF3O3S/c11-5-1-2-7(18(16,17)10(13)14)8-4(5)3-6(12)9(8)15/h1-2,6,10H,3H2
InChIKeyBPIDIVRVBWMTKE-UHFFFAOYSA-N
XLogP2.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one?
The IUPAC name of 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one (CID 164883141) is 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one?
The canonical SMILES for 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one is O=C1c2c(S(=O)(=O)C(F)F)ccc(Br)c2CC1F.
What is the InChIKey of 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one?
The InChIKey is BPIDIVRVBWMTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O3S/c11-5-1-2-7(18(16,17)10(13)14)8-4(5)3-6(12)9(8)15/h1-2,6,10H,3H2.
What are the key properties of 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one?
4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one has a molecular weight of 343.12 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(difluoromethylsulfonyl)-2-fluoro-2,3-dihydroinden-1-one is sourced from PubChem (CID 164883141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).