2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione

C17H19ClO7S — CID 139788612

IUPAC2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)COC(OCCl)c1ccccc1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C17H19ClO7S/c1-26(22,23)10-25-17(24-9-18)12-6-3-2-5-11(12)16(21)15-13(19)7-4-8-14(15)20/h2-3,5-6,15,17H,4,7-10H2,1H3
InChIKeyKABDGGYJJPRXTK-UHFFFAOYSA-N
MW402.85 g/mol
LogP2.04
Rot. Bonds8

About 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione

2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione (PubChem CID 139788612) has the molecular formula C17H19ClO7S and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione
PubChem CID139788612
Molecular FormulaC17H19ClO7S
Molecular Weight402.85 g/mol
Exact Mass402.05
IUPAC Name2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione
SMILESCS(=O)(=O)COC(OCCl)c1ccccc1C(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C17H19ClO7S/c1-26(22,23)10-25-17(24-9-18)12-6-3-2-5-11(12)16(21)15-13(19)7-4-8-14(15)20/h2-3,5-6,15,17H,4,7-10H2,1H3
InChIKeyKABDGGYJJPRXTK-UHFFFAOYSA-N
XLogP2.04
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(Dimethoxymethyl)phenyl]-phenylmethanone
CID 20279721
Methyl 2-(4-((methylsulfonyl)oxy)-5-phenylpentyl)benzoate
CID 86677163
Methyl 2-(3-methylsulfonyloxy-4-phenylbutyl)benzoate
CID 89545113
[2-(Dimethoxymethyl)phenyl]-(8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171949418
[2-(Dimethoxymethyl)phenyl]-(9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949427

Frequently Asked Questions

What is the IUPAC name of 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione (CID 139788612) is 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione is CS(=O)(=O)COC(OCCl)c1ccccc1C(=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione?
The InChIKey is KABDGGYJJPRXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO7S/c1-26(22,23)10-25-17(24-9-18)12-6-3-2-5-11(12)16(21)15-13(19)7-4-8-14(15)20/h2-3,5-6,15,17H,4,7-10H2,1H3.
What are the key properties of 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione?
2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione has a molecular weight of 402.85 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[chloromethoxy(methylsulfonylmethoxy)methyl]benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 139788612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).