ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate

C5H12O7S — CID 87843630

IUPACethane-1,1,1-triol;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.CC(O)(O)O
InChIInChI=1S/C3H6O4S.C2H6O3/c1-2-3-7-8(4,5)6;1-2(3,4)5/h2H,1,3H2,(H,4,5,6);3-5H,1H3
InChIKeyUDKGADCADRDZAO-UHFFFAOYSA-N
MW216.21 g/mol
LogP-1.37
Rot. Bonds3

About ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate

ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate (PubChem CID 87843630) has the molecular formula C5H12O7S and a molecular weight of 216.21 g/mol. Its IUPAC name is ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,1,1-triol;prop-2-enyl hydrogen sulfate
PubChem CID87843630
Molecular FormulaC5H12O7S
Molecular Weight216.21 g/mol
Exact Mass216.03
IUPAC Nameethane-1,1,1-triol;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.CC(O)(O)O
InChIInChI=1S/C3H6O4S.C2H6O3/c1-2-3-7-8(4,5)6;1-2(3,4)5/h2H,1,3H2,(H,4,5,6);3-5H,1H3
InChIKeyUDKGADCADRDZAO-UHFFFAOYSA-N
XLogP-1.37
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate?
The IUPAC name of ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate (CID 87843630) is ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate.
What is the SMILES notation for ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate?
The canonical SMILES for ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate is C=CCOS(=O)(=O)O.CC(O)(O)O.
What is the InChIKey of ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate?
The InChIKey is UDKGADCADRDZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S.C2H6O3/c1-2-3-7-8(4,5)6;1-2(3,4)5/h2H,1,3H2,(H,4,5,6);3-5H,1H3.
What are the key properties of ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate?
ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate has a molecular weight of 216.21 g/mol, XLogP of -1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,1-triol;prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 87843630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).