2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid

C8H14O5S — CID 89440119

IUPAC2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid
SMILESCC1CC(OS(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C8H14O5S/c1-5-3-6(13-14(2,11)12)4-7(5)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)
InChIKeyQBCGFGSWBPASFO-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.46
Rot. Bonds3

About 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid

2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid (PubChem CID 89440119) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid
PubChem CID89440119
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid
SMILESCC1CC(OS(C)(=O)=O)CC1C(=O)O
InChIInChI=1S/C8H14O5S/c1-5-3-6(13-14(2,11)12)4-7(5)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)
InChIKeyQBCGFGSWBPASFO-UHFFFAOYSA-N
XLogP0.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid?
The IUPAC name of 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid (CID 89440119) is 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid?
The canonical SMILES for 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid is CC1CC(OS(C)(=O)=O)CC1C(=O)O.
What is the InChIKey of 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid?
The InChIKey is QBCGFGSWBPASFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-5-3-6(13-14(2,11)12)4-7(5)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid?
2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid has a molecular weight of 222.26 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 89440119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).