methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate

C12H22O4S — CID 22954346

IUPACmethyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCCS(C)(=O)=O)CCCC1
InChIInChI=1S/C12H22O4S/c1-16-11(13)12(7-3-4-8-12)9-5-6-10-17(2,14)15/h3-10H2,1-2H3
InChIKeyKMLVEAPEJGSNLQ-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.93
Rot. Bonds6

About methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate

methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate (PubChem CID 22954346) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate
PubChem CID22954346
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namemethyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCCS(C)(=O)=O)CCCC1
InChIInChI=1S/C12H22O4S/c1-16-11(13)12(7-3-4-8-12)9-5-6-10-17(2,14)15/h3-10H2,1-2H3
InChIKeyKMLVEAPEJGSNLQ-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate (CID 22954346) is methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate is COC(=O)C1(CCCCS(C)(=O)=O)CCCC1.
What is the InChIKey of methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate?
The InChIKey is KMLVEAPEJGSNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-16-11(13)12(7-3-4-8-12)9-5-6-10-17(2,14)15/h3-10H2,1-2H3.
What are the key properties of methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate?
methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate has a molecular weight of 262.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 22954346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).