2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one

C10H8BrClO3S — CID 18407239

IUPAC2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one
SMILESCS(=O)(=O)c1cc2c(cc1Cl)CC(Br)C2=O
InChIInChI=1S/C10H8BrClO3S/c1-16(14,15)9-4-6-5(3-8(9)12)2-7(11)10(6)13/h3-4,7H,2H2,1H3
InChIKeyISKVDKYMOWIWHG-UHFFFAOYSA-N
MW323.60 g/mol
LogP2.25
Rot. Bonds1

About 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one

2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one (PubChem CID 18407239) has the molecular formula C10H8BrClO3S and a molecular weight of 323.60 g/mol. Its IUPAC name is 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one
PubChem CID18407239
Molecular FormulaC10H8BrClO3S
Molecular Weight323.60 g/mol
Exact Mass321.91
IUPAC Name2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one
SMILESCS(=O)(=O)c1cc2c(cc1Cl)CC(Br)C2=O
InChIInChI=1S/C10H8BrClO3S/c1-16(14,15)9-4-6-5(3-8(9)12)2-7(11)10(6)13/h3-4,7H,2H2,1H3
InChIKeyISKVDKYMOWIWHG-UHFFFAOYSA-N
XLogP2.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.60
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one (CID 18407239) is 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one is CS(=O)(=O)c1cc2c(cc1Cl)CC(Br)C2=O.
What is the InChIKey of 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one?
The InChIKey is ISKVDKYMOWIWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3S/c1-16(14,15)9-4-6-5(3-8(9)12)2-7(11)10(6)13/h3-4,7H,2H2,1H3.
What are the key properties of 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one?
2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one has a molecular weight of 323.60 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-6-methylsulfonyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 18407239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).