2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid

C8H14O5S — CID 129061918

IUPAC2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OCC1CCCC1
InChIInChI=1S/C8H14O5S/c9-8(6-14(10,11)12)13-5-7-3-1-2-4-7/h7H,1-6H2,(H,10,11,12)
InChIKeyVFKACCKINWSTRG-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.61
Rot. Bonds4

About 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid

2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid (PubChem CID 129061918) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid
PubChem CID129061918
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OCC1CCCC1
InChIInChI=1S/C8H14O5S/c9-8(6-14(10,11)12)13-5-7-3-1-2-4-7/h7H,1-6H2,(H,10,11,12)
InChIKeyVFKACCKINWSTRG-UHFFFAOYSA-N
XLogP0.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid?
The IUPAC name of 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid (CID 129061918) is 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)OCC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid?
The InChIKey is VFKACCKINWSTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c9-8(6-14(10,11)12)13-5-7-3-1-2-4-7/h7H,1-6H2,(H,10,11,12).
What are the key properties of 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid?
2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid has a molecular weight of 222.26 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-2-oxoethanesulfonic acid is sourced from PubChem (CID 129061918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).