sulfinooxy propane-1-sulfonate

C3H8O6S2 — CID 91013751

IUPACsulfinooxy propane-1-sulfonate
SMILESCCCS(=O)(=O)OOS(=O)O
InChIInChI=1S/C3H8O6S2/c1-2-3-11(6,7)9-8-10(4)5/h2-3H2,1H3,(H,4,5)
InChIKeyKETHZIKYMHWGSS-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.19
Rot. Bonds5

About sulfinooxy propane-1-sulfonate

sulfinooxy propane-1-sulfonate (PubChem CID 91013751) has the molecular formula C3H8O6S2 and a molecular weight of 204.22 g/mol. Its IUPAC name is sulfinooxy propane-1-sulfonate.

Molecular Properties

Compound Namesulfinooxy propane-1-sulfonate
PubChem CID91013751
Molecular FormulaC3H8O6S2
Molecular Weight204.22 g/mol
Exact Mass203.98
IUPAC Namesulfinooxy propane-1-sulfonate
SMILESCCCS(=O)(=O)OOS(=O)O
InChIInChI=1S/C3H8O6S2/c1-2-3-11(6,7)9-8-10(4)5/h2-3H2,1H3,(H,4,5)
InChIKeyKETHZIKYMHWGSS-UHFFFAOYSA-N
XLogP-0.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze sulfinooxy propane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

propylsulfonyl propane-1-sulfonate
CID 11031687
2-(2-hydroxyethoxy)ethoxy propane-1-sulfonate
CID 23194496
acetic acid;propylsulfonyl propane-1-sulfonate
CID 146345923
hydroxy-oxo-propylsulfonyloxyphosphanium
CID 174575206
propylsulfonyl formate
CID 87151772
2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
CID 150811403
2-methylbutan-2-ylsilyl propane-1-sulfonate
CID 173057660
sodium;hydride;trimethylsilyl propane-1-sulfonate
CID 173422421
1-propylsulfonylpropane
CID 11709
CID 121393600
CID 121393600
hydroxy-oxo-propyl-tellanylidene-λ6-sulfane
CID 139949635
1-[1,2,2-tris(propylsulfonyl)ethenylsulfonyl]propane
CID 3457689

Frequently Asked Questions

What is the IUPAC name of sulfinooxy propane-1-sulfonate?
The IUPAC name of sulfinooxy propane-1-sulfonate (CID 91013751) is sulfinooxy propane-1-sulfonate.
What is the SMILES notation for sulfinooxy propane-1-sulfonate?
The canonical SMILES for sulfinooxy propane-1-sulfonate is CCCS(=O)(=O)OOS(=O)O.
What is the InChIKey of sulfinooxy propane-1-sulfonate?
The InChIKey is KETHZIKYMHWGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O6S2/c1-2-3-11(6,7)9-8-10(4)5/h2-3H2,1H3,(H,4,5).
What are the key properties of sulfinooxy propane-1-sulfonate?
sulfinooxy propane-1-sulfonate has a molecular weight of 204.22 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfinooxy propane-1-sulfonate is sourced from PubChem (CID 91013751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).