2-cyclopropylsulfonylacetic acid

C5H8O4S — CID 56604726

IUPAC2-cyclopropylsulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)C1CC1
InChIInChI=1S/C5H8O4S/c6-5(7)3-10(8,9)4-1-2-4/h4H,1-3H2,(H,6,7)
InChIKeyFLLAPTFQWZOVIZ-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.35
Rot. Bonds3

About 2-cyclopropylsulfonylacetic acid

2-cyclopropylsulfonylacetic acid (PubChem CID 56604726) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-cyclopropylsulfonylacetic acid.

Molecular Properties

Compound Name2-cyclopropylsulfonylacetic acid
PubChem CID56604726
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name2-cyclopropylsulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)C1CC1
InChIInChI=1S/C5H8O4S/c6-5(7)3-10(8,9)4-1-2-4/h4H,1-3H2,(H,6,7)
InChIKeyFLLAPTFQWZOVIZ-UHFFFAOYSA-N
XLogP-0.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonylacetic acid?
The IUPAC name of 2-cyclopropylsulfonylacetic acid (CID 56604726) is 2-cyclopropylsulfonylacetic acid.
What is the SMILES notation for 2-cyclopropylsulfonylacetic acid?
The canonical SMILES for 2-cyclopropylsulfonylacetic acid is O=C(O)CS(=O)(=O)C1CC1.
What is the InChIKey of 2-cyclopropylsulfonylacetic acid?
The InChIKey is FLLAPTFQWZOVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c6-5(7)3-10(8,9)4-1-2-4/h4H,1-3H2,(H,6,7).
What are the key properties of 2-cyclopropylsulfonylacetic acid?
2-cyclopropylsulfonylacetic acid has a molecular weight of 164.18 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfonylacetic acid is sourced from PubChem (CID 56604726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).