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

C10H6BrF3O3S — CID 122515481

IUPAC4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(Br)ccc(S(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C10H6BrF3O3S/c11-6-2-4-8(18(16,17)10(12,13)14)9-5(6)1-3-7(9)15/h2,4H,1,3H2
InChIKeyRUCSURRIIUCSNN-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.87
Rot. Bonds1

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

4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one (PubChem CID 122515481) has the molecular formula C10H6BrF3O3S and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one
PubChem CID122515481
Molecular FormulaC10H6BrF3O3S
Molecular Weight343.12 g/mol
Exact Mass341.92
IUPAC Name4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(Br)ccc(S(=O)(=O)C(F)(F)F)c21
InChIInChI=1S/C10H6BrF3O3S/c11-6-2-4-8(18(16,17)10(12,13)14)9-5(6)1-3-7(9)15/h2,4H,1,3H2
InChIKeyRUCSURRIIUCSNN-UHFFFAOYSA-N
XLogP2.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one?
The IUPAC name of 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one (CID 122515481) is 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one is O=C1CCc2c(Br)ccc(S(=O)(=O)C(F)(F)F)c21.
What is the InChIKey of 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one?
The InChIKey is RUCSURRIIUCSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O3S/c11-6-2-4-8(18(16,17)10(12,13)14)9-5(6)1-3-7(9)15/h2,4H,1,3H2.
What are the key properties of 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one?
4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one has a molecular weight of 343.12 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(trifluoromethylsulfonyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 122515481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).