2-(1-methylsulfonyloxycyclopropyl)acetic acid

C6H10O5S — CID 11816387

IUPAC2-(1-methylsulfonyloxycyclopropyl)acetic acid
SMILESCS(=O)(=O)OC1(CC(=O)O)CC1
InChIInChI=1S/C6H10O5S/c1-12(9,10)11-6(2-3-6)4-5(7)8/h2-4H2,1H3,(H,7,8)
InChIKeyJBTKTZMLGKJGPH-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.03
Rot. Bonds4

About 2-(1-methylsulfonyloxycyclopropyl)acetic acid

2-(1-methylsulfonyloxycyclopropyl)acetic acid (PubChem CID 11816387) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-(1-methylsulfonyloxycyclopropyl)acetic acid.

Molecular Properties

Compound Name2-(1-methylsulfonyloxycyclopropyl)acetic acid
PubChem CID11816387
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name2-(1-methylsulfonyloxycyclopropyl)acetic acid
SMILESCS(=O)(=O)OC1(CC(=O)O)CC1
InChIInChI=1S/C6H10O5S/c1-12(9,10)11-6(2-3-6)4-5(7)8/h2-4H2,1H3,(H,7,8)
InChIKeyJBTKTZMLGKJGPH-UHFFFAOYSA-N
XLogP-0.03
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.03
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-(1-methylsulfonyloxycyclopropyl)acetic acid?
The IUPAC name of 2-(1-methylsulfonyloxycyclopropyl)acetic acid (CID 11816387) is 2-(1-methylsulfonyloxycyclopropyl)acetic acid.
What is the SMILES notation for 2-(1-methylsulfonyloxycyclopropyl)acetic acid?
The canonical SMILES for 2-(1-methylsulfonyloxycyclopropyl)acetic acid is CS(=O)(=O)OC1(CC(=O)O)CC1.
What is the InChIKey of 2-(1-methylsulfonyloxycyclopropyl)acetic acid?
The InChIKey is JBTKTZMLGKJGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-12(9,10)11-6(2-3-6)4-5(7)8/h2-4H2,1H3,(H,7,8).
What are the key properties of 2-(1-methylsulfonyloxycyclopropyl)acetic acid?
2-(1-methylsulfonyloxycyclopropyl)acetic acid has a molecular weight of 194.21 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonyloxycyclopropyl)acetic acid is sourced from PubChem (CID 11816387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).