oxirane;propane-1-sulfonic acid

C5H12O4S — CID 161099007

IUPACoxirane;propane-1-sulfonic acid
SMILESC1CO1.CCCS(=O)(=O)O
InChIInChI=1S/C3H8O3S.C2H4O/c1-2-3-7(4,5)6;1-2-3-1/h2-3H2,1H3,(H,4,5,6);1-2H2
InChIKeyUIEHGRSBGIUIEO-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.30
Rot. Bonds2

About oxirane;propane-1-sulfonic acid

oxirane;propane-1-sulfonic acid (PubChem CID 161099007) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is oxirane;propane-1-sulfonic acid.

Molecular Properties

Compound Nameoxirane;propane-1-sulfonic acid
PubChem CID161099007
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Nameoxirane;propane-1-sulfonic acid
SMILESC1CO1.CCCS(=O)(=O)O
InChIInChI=1S/C3H8O3S.C2H4O/c1-2-3-7(4,5)6;1-2-3-1/h2-3H2,1H3,(H,4,5,6);1-2H2
InChIKeyUIEHGRSBGIUIEO-UHFFFAOYSA-N
XLogP0.30
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of oxirane;propane-1-sulfonic acid?
The IUPAC name of oxirane;propane-1-sulfonic acid (CID 161099007) is oxirane;propane-1-sulfonic acid.
What is the SMILES notation for oxirane;propane-1-sulfonic acid?
The canonical SMILES for oxirane;propane-1-sulfonic acid is C1CO1.CCCS(=O)(=O)O.
What is the InChIKey of oxirane;propane-1-sulfonic acid?
The InChIKey is UIEHGRSBGIUIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.C2H4O/c1-2-3-7(4,5)6;1-2-3-1/h2-3H2,1H3,(H,4,5,6);1-2H2.
What are the key properties of oxirane;propane-1-sulfonic acid?
oxirane;propane-1-sulfonic acid has a molecular weight of 168.21 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;propane-1-sulfonic acid is sourced from PubChem (CID 161099007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).