2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione

C19H21ClO8S — CID 11612020

IUPAC2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCCC1OCCO1
InChIInChI=1S/C19H21ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,15-16H,2-4,7-10H2,1H3
InChIKeyLCENPEOVNAWOSE-UHFFFAOYSA-N
MW444.89 g/mol
LogP2.01
Rot. Bonds7

About 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione

2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione (PubChem CID 11612020) has the molecular formula C19H21ClO8S and a molecular weight of 444.89 g/mol. Its IUPAC name is 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione
PubChem CID11612020
Molecular FormulaC19H21ClO8S
Molecular Weight444.89 g/mol
Exact Mass444.06
IUPAC Name2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCCC1OCCO1
InChIInChI=1S/C19H21ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,15-16H,2-4,7-10H2,1H3
InChIKeyLCENPEOVNAWOSE-UHFFFAOYSA-N
XLogP2.01
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione (CID 11612020) is 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione is CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1OCCC1OCCO1.
What is the InChIKey of 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione?
The InChIKey is LCENPEOVNAWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,15-16H,2-4,7-10H2,1H3.
What are the key properties of 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione?
2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione has a molecular weight of 444.89 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonylbenzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11612020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).