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

C11H20O4S — CID 22954345

IUPACmethyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CCCCS(C)(=O)=O)CCC1
InChIInChI=1S/C11H20O4S/c1-15-10(12)11(7-5-8-11)6-3-4-9-16(2,13)14/h3-9H2,1-2H3
InChIKeyHFTNFONOOXUULT-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.54
Rot. Bonds6

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

methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate (PubChem CID 22954345) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate
PubChem CID22954345
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namemethyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CCCCS(C)(=O)=O)CCC1
InChIInChI=1S/C11H20O4S/c1-15-10(12)11(7-5-8-11)6-3-4-9-16(2,13)14/h3-9H2,1-2H3
InChIKeyHFTNFONOOXUULT-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.54
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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Related Compounds

Methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
CID 84813125
1-(3-Methylsulfonylpropyl)cyclobutane-1-carboxylic acid
CID 18406021
1-[4-(Methylsulfonyl)butyl]cyclopentane carboxylic acid
CID 22660091
1-[4-(Methylsulfonyl)butyl] cyclobutanecarboxylic acid
CID 22660226
Ethyl 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylate
CID 22954339
1-[4-(Methylthio)butyl]cyclobutanecarboxylic acid ethyl ester
CID 22954341
1-[4-(Methylsulfonyl)butyl]cyclobutanecarboxylic acid ethyl ester
CID 22954342
1-[4-(Methylsulfonyl)butyl]cyclopentanecarboxylic acid methyl ester
CID 22954346
1-[4-(Methylthio)butyl]cyclobutane carboxylic acid methyl ester
CID 23531289
Methyl 3,3-dimethyl-5-methylsulfonylpentanoate
CID 53956003
Methyl 6,6-dimethyl-2-methylsulfonylheptanoate
CID 57915753
Methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate
CID 58928089

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate (CID 22954345) is methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate is COC(=O)C1(CCCCS(C)(=O)=O)CCC1.
What is the InChIKey of methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate?
The InChIKey is HFTNFONOOXUULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-15-10(12)11(7-5-8-11)6-3-4-9-16(2,13)14/h3-9H2,1-2H3.
What are the key properties of methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate?
methyl 1-(4-methylsulfonylbutyl)cyclobutane-1-carboxylate has a molecular weight of 248.34 g/mol, XLogP of 1.54, 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)cyclobutane-1-carboxylate is sourced from PubChem (CID 22954345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).