1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid

C9H16O4S — CID 18406021

IUPAC1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)CCC1
InChIInChI=1S/C9H16O4S/c1-14(12,13)7-3-6-9(8(10)11)4-2-5-9/h2-7H2,1H3,(H,10,11)
InChIKeyHJGVCDNQMRXFJS-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.07
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid

1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid (PubChem CID 18406021) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid
PubChem CID18406021
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)CCCC1(C(=O)O)CCC1
InChIInChI=1S/C9H16O4S/c1-14(12,13)7-3-6-9(8(10)11)4-2-5-9/h2-7H2,1H3,(H,10,11)
InChIKeyHJGVCDNQMRXFJS-UHFFFAOYSA-N
XLogP1.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid (CID 18406021) is 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid is CS(=O)(=O)CCCC1(C(=O)O)CCC1.
What is the InChIKey of 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid?
The InChIKey is HJGVCDNQMRXFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-14(12,13)7-3-6-9(8(10)11)4-2-5-9/h2-7H2,1H3,(H,10,11).
What are the key properties of 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid?
1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 18406021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).