ethyl 1-methylsulfonylcyclopentane-1-carboxylate

C9H16O4S — CID 99996897

IUPACethyl 1-methylsulfonylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCCC1
InChIInChI=1S/C9H16O4S/c1-3-13-8(10)9(14(2,11)12)6-4-5-7-9/h3-7H2,1-2H3
InChIKeyITNZQUJXILNZJG-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.91
Rot. Bonds3

About ethyl 1-methylsulfonylcyclopentane-1-carboxylate

ethyl 1-methylsulfonylcyclopentane-1-carboxylate (PubChem CID 99996897) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is ethyl 1-methylsulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methylsulfonylcyclopentane-1-carboxylate
PubChem CID99996897
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Nameethyl 1-methylsulfonylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCCC1
InChIInChI=1S/C9H16O4S/c1-3-13-8(10)9(14(2,11)12)6-4-5-7-9/h3-7H2,1-2H3
InChIKeyITNZQUJXILNZJG-UHFFFAOYSA-N
XLogP0.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-ethylsulfonylcyclopentane-1-carboxylate
CID 99996901
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-methylsulfonylpiperidine-4-carboxylate
CID 167744757
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 1-(3,3-difluorocyclobutyl)sulfonylcyclopropane-1-carboxylate
CID 146442008
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
CID 154629380
CID 154629380
ethyl 1-piperidin-1-ylcyclohexane-1-carboxylate;hydrochloride
CID 117066897
N-methyl-1-methylsulfonylcyclopentane-1-carboxamide
CID 130605374
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
diethyl 2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 102568908

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylsulfonylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-methylsulfonylcyclopentane-1-carboxylate (CID 99996897) is ethyl 1-methylsulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-methylsulfonylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-methylsulfonylcyclopentane-1-carboxylate is CCOC(=O)C1(S(C)(=O)=O)CCCC1.
What is the InChIKey of ethyl 1-methylsulfonylcyclopentane-1-carboxylate?
The InChIKey is ITNZQUJXILNZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-3-13-8(10)9(14(2,11)12)6-4-5-7-9/h3-7H2,1-2H3.
What are the key properties of ethyl 1-methylsulfonylcyclopentane-1-carboxylate?
ethyl 1-methylsulfonylcyclopentane-1-carboxylate has a molecular weight of 220.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylsulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 99996897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).