methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate

C17H21ClO6S — CID 86718254

IUPACmethyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)CCC(C)(COS(C)(=O)=O)C1=O
InChIInChI=1S/C17H21ClO6S/c1-16(11-24-25(3,21)22)8-9-17(14(16)19,15(20)23-2)10-12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyQGKLLBZTOIHLBV-UHFFFAOYSA-N
MW388.87 g/mol
LogP2.39
Rot. Bonds6

About methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate

methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 86718254) has the molecular formula C17H21ClO6S and a molecular weight of 388.87 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate
PubChem CID86718254
Molecular FormulaC17H21ClO6S
Molecular Weight388.87 g/mol
Exact Mass388.07
IUPAC Namemethyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Cl)cc2)CCC(C)(COS(C)(=O)=O)C1=O
InChIInChI=1S/C17H21ClO6S/c1-16(11-24-25(3,21)22)8-9-17(14(16)19,15(20)23-2)10-12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyQGKLLBZTOIHLBV-UHFFFAOYSA-N
XLogP2.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate (CID 86718254) is methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate is COC(=O)C1(Cc2ccc(Cl)cc2)CCC(C)(COS(C)(=O)=O)C1=O.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is QGKLLBZTOIHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO6S/c1-16(11-24-25(3,21)22)8-9-17(14(16)19,15(20)23-2)10-12-4-6-13(18)7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate?
methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 388.87 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methyl]-3-methyl-3-(methylsulfonyloxymethyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 86718254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).