2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid

C8H13ClO4S — CID 71325864

IUPAC2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)C(Cl)C1CCCC1C(=O)O
InChIInChI=1S/C8H13ClO4S/c1-14(12,13)7(9)5-3-2-4-6(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyHGBVRVHJIWMIGZ-UHFFFAOYSA-N
MW240.71 g/mol
LogP1.10
Rot. Bonds3

About 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid

2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 71325864) has the molecular formula C8H13ClO4S and a molecular weight of 240.71 g/mol. Its IUPAC name is 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid
PubChem CID71325864
Molecular FormulaC8H13ClO4S
Molecular Weight240.71 g/mol
Exact Mass240.02
IUPAC Name2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid
SMILESCS(=O)(=O)C(Cl)C1CCCC1C(=O)O
InChIInChI=1S/C8H13ClO4S/c1-14(12,13)7(9)5-3-2-4-6(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyHGBVRVHJIWMIGZ-UHFFFAOYSA-N
XLogP1.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid (CID 71325864) is 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid is CS(=O)(=O)C(Cl)C1CCCC1C(=O)O.
What is the InChIKey of 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is HGBVRVHJIWMIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4S/c1-14(12,13)7(9)5-3-2-4-6(5)8(10)11/h5-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid?
2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 240.71 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(methylsulfonyl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 71325864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).