2-cyclopropyl-2-hydroxyethanesulfonic acid

C5H10O4S — CID 115013162

IUPAC2-cyclopropyl-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CC(O)C1CC1
InChIInChI=1S/C5H10O4S/c6-5(4-1-2-4)3-10(7,8)9/h4-6H,1-3H2,(H,7,8,9)
InChIKeyPTIZNYWFGXWXCO-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.35
Rot. Bonds3

About 2-cyclopropyl-2-hydroxyethanesulfonic acid

2-cyclopropyl-2-hydroxyethanesulfonic acid (PubChem CID 115013162) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-cyclopropyl-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-hydroxyethanesulfonic acid
PubChem CID115013162
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-cyclopropyl-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CC(O)C1CC1
InChIInChI=1S/C5H10O4S/c6-5(4-1-2-4)3-10(7,8)9/h4-6H,1-3H2,(H,7,8,9)
InChIKeyPTIZNYWFGXWXCO-UHFFFAOYSA-N
XLogP-0.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-hydroxyethanesulfonic acid?
The IUPAC name of 2-cyclopropyl-2-hydroxyethanesulfonic acid (CID 115013162) is 2-cyclopropyl-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-cyclopropyl-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-cyclopropyl-2-hydroxyethanesulfonic acid is O=S(=O)(O)CC(O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-hydroxyethanesulfonic acid?
The InChIKey is PTIZNYWFGXWXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c6-5(4-1-2-4)3-10(7,8)9/h4-6H,1-3H2,(H,7,8,9).
What are the key properties of 2-cyclopropyl-2-hydroxyethanesulfonic acid?
2-cyclopropyl-2-hydroxyethanesulfonic acid has a molecular weight of 166.20 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 115013162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).