2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione

C14H13ClO6S — CID 169451395

IUPAC2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CC(O)CC2=O)c(Cl)c1
InChIInChI=1S/C14H13ClO6S/c1-22(20,21)8-2-3-9(10(15)6-8)14(19)13-11(17)4-7(16)5-12(13)18/h2-3,6-7,13,16H,4-5H2,1H3
InChIKeyOVDCXJWBTNUTAL-UHFFFAOYSA-N
MW344.77 g/mol
LogP0.84
Rot. Bonds3

About 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione

2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione (PubChem CID 169451395) has the molecular formula C14H13ClO6S and a molecular weight of 344.77 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione
PubChem CID169451395
Molecular FormulaC14H13ClO6S
Molecular Weight344.77 g/mol
Exact Mass344.01
IUPAC Name2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CC(O)CC2=O)c(Cl)c1
InChIInChI=1S/C14H13ClO6S/c1-22(20,21)8-2-3-9(10(15)6-8)14(19)13-11(17)4-7(16)5-12(13)18/h2-3,6-7,13,16H,4-5H2,1H3
InChIKeyOVDCXJWBTNUTAL-UHFFFAOYSA-N
XLogP0.84
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione (CID 169451395) is 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione is CS(=O)(=O)c1ccc(C(=O)C2C(=O)CC(O)CC2=O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione?
The InChIKey is OVDCXJWBTNUTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO6S/c1-22(20,21)8-2-3-9(10(15)6-8)14(19)13-11(17)4-7(16)5-12(13)18/h2-3,6-7,13,16H,4-5H2,1H3.
What are the key properties of 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione?
2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione has a molecular weight of 344.77 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione is sourced from PubChem (CID 169451395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).