ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate

C16H20O5S — CID 10358960

IUPACethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C[13CH2]S(=O)(=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C16H20O5S/c1-2-21-15(18)16(10-6-9-14(16)17)11-12-22(19,20)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3/i12+1
InChIKeyMJRREHABVKUSFN-HNHCFKFXSA-N
MW325.39 g/mol
LogP2.15
Rot. Bonds6

About ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate

ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 10358960) has the molecular formula C16H20O5S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate
PubChem CID10358960
Molecular FormulaC16H20O5S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Nameethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C[13CH2]S(=O)(=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C16H20O5S/c1-2-21-15(18)16(10-6-9-14(16)17)11-12-22(19,20)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3/i12+1
InChIKeyMJRREHABVKUSFN-HNHCFKFXSA-N
XLogP2.15
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.15
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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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
Diethyl 3-(difluoro(phenylsulfonyl)methyl)cyclopentane-1,1-dicarboxylate
CID 163297668
Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
CID 10913476
Xcqqohpbriupny-uxblzvdnsa-
CID 14176852
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Ethyl 2-((4-methylphenyl)sulfonyl)cyclopentanecarboxylate
CID 382191
Methyl 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylate
CID 134203546
[(3-Fluorophenyl)sulfonyl-(3-oxocyclopentyl)methyl] acetate
CID 172816018

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate (CID 10358960) is ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(C[13CH2]S(=O)(=O)c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is MJRREHABVKUSFN-HNHCFKFXSA-N. The full InChI is InChI=1S/C16H20O5S/c1-2-21-15(18)16(10-6-9-14(16)17)11-12-22(19,20)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3/i12+1.
What are the key properties of ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(benzenesulfonyl)(213C)ethyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10358960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).