propane-1,2-diol;sulfuric acid

C3H12O10S2 — CID 87528272

IUPACpropane-1,2-diol;sulfuric acid
SMILESCC(O)CO.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C3H8O2.2H2O4S/c1-3(5)2-4;2*1-5(2,3)4/h3-5H,2H2,1H3;2*(H2,1,2,3,4)
InChIKeyWHDKLHPSWZWGFO-UHFFFAOYSA-N
MW272.25 g/mol
LogP-1.95
Rot. Bonds1

About propane-1,2-diol;sulfuric acid

propane-1,2-diol;sulfuric acid (PubChem CID 87528272) has the molecular formula C3H12O10S2 and a molecular weight of 272.25 g/mol. Its IUPAC name is propane-1,2-diol;sulfuric acid.

Molecular Properties

Compound Namepropane-1,2-diol;sulfuric acid
PubChem CID87528272
Molecular FormulaC3H12O10S2
Molecular Weight272.25 g/mol
Exact Mass271.99
IUPAC Namepropane-1,2-diol;sulfuric acid
SMILESCC(O)CO.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C3H8O2.2H2O4S/c1-3(5)2-4;2*1-5(2,3)4/h3-5H,2H2,1H3;2*(H2,1,2,3,4)
InChIKeyWHDKLHPSWZWGFO-UHFFFAOYSA-N
XLogP-1.95
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.25
LogP ≤ 5-1.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol
CID 23506506
nitroxyl;propane-1,2-diol
CID 175455323
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
sulfuric acid;tetramethylphosphanium
CID 87132357
bis(1,2-difluoroethanesulfonic acid);propane-1,2-diol
CID 87127958
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87128167
propane-1,2-diol;trihydrochloride;dihydrofluoride
CID 174772875

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;sulfuric acid?
The IUPAC name of propane-1,2-diol;sulfuric acid (CID 87528272) is propane-1,2-diol;sulfuric acid.
What is the SMILES notation for propane-1,2-diol;sulfuric acid?
The canonical SMILES for propane-1,2-diol;sulfuric acid is CC(O)CO.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of propane-1,2-diol;sulfuric acid?
The InChIKey is WHDKLHPSWZWGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.2H2O4S/c1-3(5)2-4;2*1-5(2,3)4/h3-5H,2H2,1H3;2*(H2,1,2,3,4).
What are the key properties of propane-1,2-diol;sulfuric acid?
propane-1,2-diol;sulfuric acid has a molecular weight of 272.25 g/mol, XLogP of -1.95, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;sulfuric acid is sourced from PubChem (CID 87528272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).