2-hydroxy-1-sulfosulfonylpropane

C3H8O6S2 — CID 54346208

IUPAC2-hydroxy-1-sulfosulfonylpropane
SMILESCC(O)CS(=O)(=O)S(=O)(=O)O
InChIInChI=1S/C3H8O6S2/c1-3(4)2-10(5,6)11(7,8)9/h3-4H,2H2,1H3,(H,7,8,9)
InChIKeyUCMBMNSTHFNAIY-UHFFFAOYSA-N
MW204.22 g/mol
LogP-1.42
Rot. Bonds3

About 2-hydroxy-1-sulfosulfonylpropane

2-hydroxy-1-sulfosulfonylpropane (PubChem CID 54346208) has the molecular formula C3H8O6S2 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-hydroxy-1-sulfosulfonylpropane.

Molecular Properties

Compound Name2-hydroxy-1-sulfosulfonylpropane
PubChem CID54346208
Molecular FormulaC3H8O6S2
Molecular Weight204.22 g/mol
Exact Mass203.98
IUPAC Name2-hydroxy-1-sulfosulfonylpropane
SMILESCC(O)CS(=O)(=O)S(=O)(=O)O
InChIInChI=1S/C3H8O6S2/c1-3(4)2-10(5,6)11(7,8)9/h3-4H,2H2,1H3,(H,7,8,9)
InChIKeyUCMBMNSTHFNAIY-UHFFFAOYSA-N
XLogP-1.42
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-sulfosulfonylpropane?
The IUPAC name of 2-hydroxy-1-sulfosulfonylpropane (CID 54346208) is 2-hydroxy-1-sulfosulfonylpropane.
What is the SMILES notation for 2-hydroxy-1-sulfosulfonylpropane?
The canonical SMILES for 2-hydroxy-1-sulfosulfonylpropane is CC(O)CS(=O)(=O)S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-1-sulfosulfonylpropane?
The InChIKey is UCMBMNSTHFNAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O6S2/c1-3(4)2-10(5,6)11(7,8)9/h3-4H,2H2,1H3,(H,7,8,9).
What are the key properties of 2-hydroxy-1-sulfosulfonylpropane?
2-hydroxy-1-sulfosulfonylpropane has a molecular weight of 204.22 g/mol, XLogP of -1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-sulfosulfonylpropane is sourced from PubChem (CID 54346208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).