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

C10H8BrFO3S — CID 156859240

IUPAC4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one
SMILESCS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)CC2
InChIInChI=1S/C10H8BrFO3S/c1-16(14,15)10-7(12)4-6(11)5-2-3-8(13)9(5)10/h4H,2-3H2,1H3
InChIKeyFJWGHDMIJDMIDB-UHFFFAOYSA-N
MW307.14 g/mol
LogP2.12
Rot. Bonds1

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

4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one (PubChem CID 156859240) has the molecular formula C10H8BrFO3S and a molecular weight of 307.14 g/mol. Its IUPAC name is 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one
PubChem CID156859240
Molecular FormulaC10H8BrFO3S
Molecular Weight307.14 g/mol
Exact Mass305.94
IUPAC Name4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one
SMILESCS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)CC2
InChIInChI=1S/C10H8BrFO3S/c1-16(14,15)10-7(12)4-6(11)5-2-3-8(13)9(5)10/h4H,2-3H2,1H3
InChIKeyFJWGHDMIJDMIDB-UHFFFAOYSA-N
XLogP2.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one?
The IUPAC name of 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one (CID 156859240) is 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one is CS(=O)(=O)c1c(F)cc(Br)c2c1C(=O)CC2.
What is the InChIKey of 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one?
The InChIKey is FJWGHDMIJDMIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO3S/c1-16(14,15)10-7(12)4-6(11)5-2-3-8(13)9(5)10/h4H,2-3H2,1H3.
What are the key properties of 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one?
4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one has a molecular weight of 307.14 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 156859240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).