4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one

C10H7BrF2O3S — CID 156859028

IUPAC4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one
SMILESCS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)C(F)C2
InChIInChI=1S/C10H7BrF2O3S/c1-17(15,16)10-7(13)3-5(11)4-2-6(12)9(14)8(4)10/h3,6H,2H2,1H3
InChIKeyYJIXLJVPGQIPIZ-UHFFFAOYSA-N
MW325.13 g/mol
LogP2.07
Rot. Bonds1

About 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one

4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one (PubChem CID 156859028) has the molecular formula C10H7BrF2O3S and a molecular weight of 325.13 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one
PubChem CID156859028
Molecular FormulaC10H7BrF2O3S
Molecular Weight325.13 g/mol
Exact Mass323.93
IUPAC Name4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one
SMILESCS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)C(F)C2
InChIInChI=1S/C10H7BrF2O3S/c1-17(15,16)10-7(13)3-5(11)4-2-6(12)9(14)8(4)10/h3,6H,2H2,1H3
InChIKeyYJIXLJVPGQIPIZ-UHFFFAOYSA-N
XLogP2.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one?
The IUPAC name of 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one (CID 156859028) is 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one is CS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)C(F)C2.
What is the InChIKey of 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one?
The InChIKey is YJIXLJVPGQIPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O3S/c1-17(15,16)10-7(13)3-5(11)4-2-6(12)9(14)8(4)10/h3,6H,2H2,1H3.
What are the key properties of 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one?
4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one has a molecular weight of 325.13 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-7-methylsulfonyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 156859028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).