3-methylperoxypropane-1-sulfonic acid

C4H10O5S — CID 21053402

IUPAC3-methylperoxypropane-1-sulfonic acid
SMILESCOOCCCS(=O)(=O)O
InChIInChI=1S/C4H10O5S/c1-8-9-3-2-4-10(5,6)7/h2-4H2,1H3,(H,5,6,7)
InChIKeySVFRXFHGOMTQNC-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.16
Rot. Bonds5

About 3-methylperoxypropane-1-sulfonic acid

3-methylperoxypropane-1-sulfonic acid (PubChem CID 21053402) has the molecular formula C4H10O5S and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-methylperoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-methylperoxypropane-1-sulfonic acid
PubChem CID21053402
Molecular FormulaC4H10O5S
Molecular Weight170.19 g/mol
Exact Mass170.02
IUPAC Name3-methylperoxypropane-1-sulfonic acid
SMILESCOOCCCS(=O)(=O)O
InChIInChI=1S/C4H10O5S/c1-8-9-3-2-4-10(5,6)7/h2-4H2,1H3,(H,5,6,7)
InChIKeySVFRXFHGOMTQNC-UHFFFAOYSA-N
XLogP-0.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylperoxypropane-1-sulfonic acid?
The IUPAC name of 3-methylperoxypropane-1-sulfonic acid (CID 21053402) is 3-methylperoxypropane-1-sulfonic acid.
What is the SMILES notation for 3-methylperoxypropane-1-sulfonic acid?
The canonical SMILES for 3-methylperoxypropane-1-sulfonic acid is COOCCCS(=O)(=O)O.
What is the InChIKey of 3-methylperoxypropane-1-sulfonic acid?
The InChIKey is SVFRXFHGOMTQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5S/c1-8-9-3-2-4-10(5,6)7/h2-4H2,1H3,(H,5,6,7).
What are the key properties of 3-methylperoxypropane-1-sulfonic acid?
3-methylperoxypropane-1-sulfonic acid has a molecular weight of 170.19 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylperoxypropane-1-sulfonic acid is sourced from PubChem (CID 21053402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).