propane-1,2-diol;sulfuric acid

C3H14O14S3 — CID 173459589

IUPACpropane-1,2-diol;sulfuric acid
SMILESCC(O)CO.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C3H8O2.3H2O4S/c1-3(5)2-4;3*1-5(2,3)4/h3-5H,2H2,1H3;3*(H2,1,2,3,4)
InChIKeyAJOVKTGDQUFZBB-UHFFFAOYSA-N
MW370.33 g/mol
LogP-2.60
Rot. Bonds1

About propane-1,2-diol;sulfuric acid

propane-1,2-diol;sulfuric acid (PubChem CID 173459589) has the molecular formula C3H14O14S3 and a molecular weight of 370.33 g/mol. Its IUPAC name is propane-1,2-diol;sulfuric acid.

Molecular Properties

Compound Namepropane-1,2-diol;sulfuric acid
PubChem CID173459589
Molecular FormulaC3H14O14S3
Molecular Weight370.33 g/mol
Exact Mass369.95
IUPAC Namepropane-1,2-diol;sulfuric acid
SMILESCC(O)CO.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C3H8O2.3H2O4S/c1-3(5)2-4;3*1-5(2,3)4/h3-5H,2H2,1H3;3*(H2,1,2,3,4)
InChIKeyAJOVKTGDQUFZBB-UHFFFAOYSA-N
XLogP-2.60
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 5-2.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 87528272
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
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
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 173459589) 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.O=S(=O)(O)O.
What is the InChIKey of propane-1,2-diol;sulfuric acid?
The InChIKey is AJOVKTGDQUFZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.3H2O4S/c1-3(5)2-4;3*1-5(2,3)4/h3-5H,2H2,1H3;3*(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 370.33 g/mol, XLogP of -2.60, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;sulfuric acid is sourced from PubChem (CID 173459589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).