1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid

C11H20O4S — CID 22660091

IUPAC1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)CCCCC1(C(=O)O)CCCC1
InChIInChI=1S/C11H20O4S/c1-16(14,15)9-5-4-8-11(10(12)13)6-2-3-7-11/h2-9H2,1H3,(H,12,13)
InChIKeyZDDUGJDOXJJYKO-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.85
Rot. Bonds6

About 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid

1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid (PubChem CID 22660091) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid
PubChem CID22660091
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)CCCCC1(C(=O)O)CCCC1
InChIInChI=1S/C11H20O4S/c1-16(14,15)9-5-4-8-11(10(12)13)6-2-3-7-11/h2-9H2,1H3,(H,12,13)
InChIKeyZDDUGJDOXJJYKO-UHFFFAOYSA-N
XLogP1.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid (CID 22660091) is 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid is CS(=O)(=O)CCCCC1(C(=O)O)CCCC1.
What is the InChIKey of 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid?
The InChIKey is ZDDUGJDOXJJYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-16(14,15)9-5-4-8-11(10(12)13)6-2-3-7-11/h2-9H2,1H3,(H,12,13).
What are the key properties of 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid?
1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid has a molecular weight of 248.34 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylbutyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 22660091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).