3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione

C16H15ClO5S — CID 11210445

IUPAC3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)C3CCC(C3)C2=O)c(Cl)c1
InChIInChI=1S/C16H15ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,13H,2-3,6H2,1H3
InChIKeyMEFVXFJMVNQBSS-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.11
Rot. Bonds3

About 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione

3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione (PubChem CID 11210445) has the molecular formula C16H15ClO5S and a molecular weight of 354.81 g/mol. Its IUPAC name is 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione
PubChem CID11210445
Molecular FormulaC16H15ClO5S
Molecular Weight354.81 g/mol
Exact Mass354.03
IUPAC Name3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)C3CCC(C3)C2=O)c(Cl)c1
InChIInChI=1S/C16H15ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,13H,2-3,6H2,1H3
InChIKeyMEFVXFJMVNQBSS-UHFFFAOYSA-N
XLogP2.11
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione (CID 11210445) is 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione is CS(=O)(=O)c1ccc(C(=O)C2C(=O)C3CCC(C3)C2=O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MEFVXFJMVNQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,13H,2-3,6H2,1H3.
What are the key properties of 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione?
3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 354.81 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 11210445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).