2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid

C7H16O12S4 — CID 174681667

IUPAC2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)S(=O)(=O)OCOS(=O)(=O)C(C)CS(=O)(=O)O
InChIInChI=1S/C7H16O12S4/c1-6(3-20(8,9)10)22(14,15)18-5-19-23(16,17)7(2)4-21(11,12)13/h6-7H,3-5H2,1-2H3,(H,8,9,10)(H,11,12,13)
InChIKeyLFRZLHQIIBJXCL-UHFFFAOYSA-N
MW420.46 g/mol
LogP-1.81
Rot. Bonds10

About 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid

2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid (PubChem CID 174681667) has the molecular formula C7H16O12S4 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid
PubChem CID174681667
Molecular FormulaC7H16O12S4
Molecular Weight420.46 g/mol
Exact Mass419.95
IUPAC Name2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)S(=O)(=O)OCOS(=O)(=O)C(C)CS(=O)(=O)O
InChIInChI=1S/C7H16O12S4/c1-6(3-20(8,9)10)22(14,15)18-5-19-23(16,17)7(2)4-21(11,12)13/h6-7H,3-5H2,1-2H3,(H,8,9,10)(H,11,12,13)
InChIKeyLFRZLHQIIBJXCL-UHFFFAOYSA-N
XLogP-1.81
TPSA195.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-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 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid?
The IUPAC name of 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid (CID 174681667) is 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid?
The canonical SMILES for 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid is CC(CS(=O)(=O)O)S(=O)(=O)OCOS(=O)(=O)C(C)CS(=O)(=O)O.
What is the InChIKey of 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid?
The InChIKey is LFRZLHQIIBJXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O12S4/c1-6(3-20(8,9)10)22(14,15)18-5-19-23(16,17)7(2)4-21(11,12)13/h6-7H,3-5H2,1-2H3,(H,8,9,10)(H,11,12,13).
What are the key properties of 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid?
2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid has a molecular weight of 420.46 g/mol, XLogP of -1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfopropan-2-ylsulfonyloxymethoxysulfonyl)propane-1-sulfonic acid is sourced from PubChem (CID 174681667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).