8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one

C11H11ClN2O3S — CID 154780552

IUPAC8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one
SMILESCS(=O)(=O)CCn1ncc2cccc(Cl)c2c1=O
InChIInChI=1S/C11H11ClN2O3S/c1-18(16,17)6-5-14-11(15)10-8(7-13-14)3-2-4-9(10)12/h2-4,7H,5-6H2,1H3
InChIKeyCBVQPHZQMFAQBN-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.09
Rot. Bonds3

About 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one

8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one (PubChem CID 154780552) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one.

Molecular Properties

Compound Name8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one
PubChem CID154780552
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one
SMILESCS(=O)(=O)CCn1ncc2cccc(Cl)c2c1=O
InChIInChI=1S/C11H11ClN2O3S/c1-18(16,17)6-5-14-11(15)10-8(7-13-14)3-2-4-9(10)12/h2-4,7H,5-6H2,1H3
InChIKeyCBVQPHZQMFAQBN-UHFFFAOYSA-N
XLogP1.09
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one?
The IUPAC name of 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one (CID 154780552) is 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one.
What is the SMILES notation for 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one?
The canonical SMILES for 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one is CS(=O)(=O)CCn1ncc2cccc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one?
The InChIKey is CBVQPHZQMFAQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c1-18(16,17)6-5-14-11(15)10-8(7-13-14)3-2-4-9(10)12/h2-4,7H,5-6H2,1H3.
What are the key properties of 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one?
8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one has a molecular weight of 286.74 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(2-methylsulfonylethyl)phthalazin-1-one is sourced from PubChem (CID 154780552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).