prop-2-enyl hydrogen sulfate;hydrate

C3H8O5S — CID 87131530

IUPACprop-2-enyl hydrogen sulfate;hydrate
SMILESC=CCOS(=O)(=O)O.O
InChIInChI=1S/C3H6O4S.H2O/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);1H2
InChIKeyPWLIOVOSCNWXOV-UHFFFAOYSA-N
MW156.16 g/mol
LogP-0.83
Rot. Bonds3

About prop-2-enyl hydrogen sulfate;hydrate

prop-2-enyl hydrogen sulfate;hydrate (PubChem CID 87131530) has the molecular formula C3H8O5S and a molecular weight of 156.16 g/mol. Its IUPAC name is prop-2-enyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Nameprop-2-enyl hydrogen sulfate;hydrate
PubChem CID87131530
Molecular FormulaC3H8O5S
Molecular Weight156.16 g/mol
Exact Mass156.01
IUPAC Nameprop-2-enyl hydrogen sulfate;hydrate
SMILESC=CCOS(=O)(=O)O.O
InChIInChI=1S/C3H6O4S.H2O/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);1H2
InChIKeyPWLIOVOSCNWXOV-UHFFFAOYSA-N
XLogP-0.83
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 prop-2-enyl hydrogen sulfate;hydrate?
The IUPAC name of prop-2-enyl hydrogen sulfate;hydrate (CID 87131530) is prop-2-enyl hydrogen sulfate;hydrate.
What is the SMILES notation for prop-2-enyl hydrogen sulfate;hydrate?
The canonical SMILES for prop-2-enyl hydrogen sulfate;hydrate is C=CCOS(=O)(=O)O.O.
What is the InChIKey of prop-2-enyl hydrogen sulfate;hydrate?
The InChIKey is PWLIOVOSCNWXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S.H2O/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);1H2.
What are the key properties of prop-2-enyl hydrogen sulfate;hydrate?
prop-2-enyl hydrogen sulfate;hydrate has a molecular weight of 156.16 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl hydrogen sulfate;hydrate is sourced from PubChem (CID 87131530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).