prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate

C5H12O7S — CID 174844626

IUPACprop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate
SMILESC=CCO.O.O=S1(=O)OCCOO1
InChIInChI=1S/C3H6O.C2H4O5S.H2O/c1-2-3-4;3-8(4)6-2-1-5-7-8;/h2,4H,1,3H2;1-2H2;1H2
InChIKeyLJDTYLMPMWOWNI-UHFFFAOYSA-N
MW216.21 g/mol
LogP-1.45
Rot. Bonds1

About prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate

prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate (PubChem CID 174844626) has the molecular formula C5H12O7S and a molecular weight of 216.21 g/mol. Its IUPAC name is prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate.

Molecular Properties

Compound Nameprop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate
PubChem CID174844626
Molecular FormulaC5H12O7S
Molecular Weight216.21 g/mol
Exact Mass216.03
IUPAC Nameprop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate
SMILESC=CCO.O.O=S1(=O)OCCOO1
InChIInChI=1S/C3H6O.C2H4O5S.H2O/c1-2-3-4;3-8(4)6-2-1-5-7-8;/h2,4H,1,3H2;1-2H2;1H2
InChIKeyLJDTYLMPMWOWNI-UHFFFAOYSA-N
XLogP-1.45
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,3-trioxathiane 3,3-dioxide;hydrate
CID 174833431
1,3,2-dioxathiolane 2,2-dioxide;3-prop-2-enoxyprop-1-ene;hydrate
CID 174358407
oxirane;prop-2-en-1-ol;hydrate
CID 175380970
1,2,3,4,5,6,7,8,10-nonaoxa-9λ6-thiacyclododecane 9,9-dioxide
CID 88624468
oxolane;prop-2-en-1-ol
CID 67851867
tris(prop-2-en-1-ol);titanium
CID 177430302
prop-2-en-1-ol;stannane
CID 173011847
tetrakis(prop-2-en-1-ol);titanium
CID 87784373
palladium;prop-2-en-1-ol
CID 174738177
alumane;prop-2-en-1-ol
CID 173215342
1,3,2-dioxathiolane 2,2-dioxide;ethenyl hydrogen sulfate
CID 175600766
methane;prop-2-en-1-ol;fluoride;hydroxide;hydrate
CID 161314513

Frequently Asked Questions

What is the IUPAC name of prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate?
The IUPAC name of prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate (CID 174844626) is prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate.
What is the SMILES notation for prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate?
The canonical SMILES for prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate is C=CCO.O.O=S1(=O)OCCOO1.
What is the InChIKey of prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate?
The InChIKey is LJDTYLMPMWOWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2H4O5S.H2O/c1-2-3-4;3-8(4)6-2-1-5-7-8;/h2,4H,1,3H2;1-2H2;1H2.
What are the key properties of prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate?
prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate has a molecular weight of 216.21 g/mol, XLogP of -1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate is sourced from PubChem (CID 174844626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).