1-sulfooxypropane-1-sulfonic acid

C3H8O7S2 — CID 87984449

IUPAC1-sulfooxypropane-1-sulfonic acid
SMILESCCC(OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H8O7S2/c1-2-3(11(4,5)6)10-12(7,8)9/h3H,2H2,1H3,(H,4,5,6)(H,7,8,9)
InChIKeyJZAKFCDTPIRUSP-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.57
Rot. Bonds4

About 1-sulfooxypropane-1-sulfonic acid

1-sulfooxypropane-1-sulfonic acid (PubChem CID 87984449) has the molecular formula C3H8O7S2 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-sulfooxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-sulfooxypropane-1-sulfonic acid
PubChem CID87984449
Molecular FormulaC3H8O7S2
Molecular Weight220.22 g/mol
Exact Mass219.97
IUPAC Name1-sulfooxypropane-1-sulfonic acid
SMILESCCC(OS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H8O7S2/c1-2-3(11(4,5)6)10-12(7,8)9/h3H,2H2,1H3,(H,4,5,6)(H,7,8,9)
InChIKeyJZAKFCDTPIRUSP-UHFFFAOYSA-N
XLogP-0.57
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-sulfooxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-sulfooxypropane-1-sulfonic acid?
The IUPAC name of 1-sulfooxypropane-1-sulfonic acid (CID 87984449) is 1-sulfooxypropane-1-sulfonic acid.
What is the SMILES notation for 1-sulfooxypropane-1-sulfonic acid?
The canonical SMILES for 1-sulfooxypropane-1-sulfonic acid is CCC(OS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-sulfooxypropane-1-sulfonic acid?
The InChIKey is JZAKFCDTPIRUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O7S2/c1-2-3(11(4,5)6)10-12(7,8)9/h3H,2H2,1H3,(H,4,5,6)(H,7,8,9).
What are the key properties of 1-sulfooxypropane-1-sulfonic acid?
1-sulfooxypropane-1-sulfonic acid has a molecular weight of 220.22 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfooxypropane-1-sulfonic acid is sourced from PubChem (CID 87984449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).