methane;prop-2-enyl hydrogen sulfate

C4H10O4S — CID 87927054

IUPACmethane;prop-2-enyl hydrogen sulfate
SMILESC.C=CCOS(=O)(=O)O
InChIInChI=1S/C3H6O4S.CH4/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);1H4
InChIKeyNCOGKAGJNYNVJN-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.63
Rot. Bonds3

About methane;prop-2-enyl hydrogen sulfate

methane;prop-2-enyl hydrogen sulfate (PubChem CID 87927054) has the molecular formula C4H10O4S and a molecular weight of 154.19 g/mol. Its IUPAC name is methane;prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Namemethane;prop-2-enyl hydrogen sulfate
PubChem CID87927054
Molecular FormulaC4H10O4S
Molecular Weight154.19 g/mol
Exact Mass154.03
IUPAC Namemethane;prop-2-enyl hydrogen sulfate
SMILESC.C=CCOS(=O)(=O)O
InChIInChI=1S/C3H6O4S.CH4/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);1H4
InChIKeyNCOGKAGJNYNVJN-UHFFFAOYSA-N
XLogP0.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.63
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 methane;prop-2-enyl hydrogen sulfate?
The IUPAC name of methane;prop-2-enyl hydrogen sulfate (CID 87927054) is methane;prop-2-enyl hydrogen sulfate.
What is the SMILES notation for methane;prop-2-enyl hydrogen sulfate?
The canonical SMILES for methane;prop-2-enyl hydrogen sulfate is C.C=CCOS(=O)(=O)O.
What is the InChIKey of methane;prop-2-enyl hydrogen sulfate?
The InChIKey is NCOGKAGJNYNVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S.CH4/c1-2-3-7-8(4,5)6;/h2H,1,3H2,(H,4,5,6);1H4.
What are the key properties of methane;prop-2-enyl hydrogen sulfate?
methane;prop-2-enyl hydrogen sulfate has a molecular weight of 154.19 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 87927054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).