amino formate;ethyl hydrogen sulfate

C3H9NO6S — CID 174576727

IUPACamino formate;ethyl hydrogen sulfate
SMILESCCOS(=O)(=O)O.NOC=O
InChIInChI=1S/C2H6O4S.CH3NO2/c1-2-6-7(3,4)5;2-4-1-3/h2H2,1H3,(H,3,4,5);1H,2H2
InChIKeySNJUSXABTAERGP-UHFFFAOYSA-N
MW187.17 g/mol
LogP-1.14
Rot. Bonds3

About amino formate;ethyl hydrogen sulfate

amino formate;ethyl hydrogen sulfate (PubChem CID 174576727) has the molecular formula C3H9NO6S and a molecular weight of 187.17 g/mol. Its IUPAC name is amino formate;ethyl hydrogen sulfate.

Molecular Properties

Compound Nameamino formate;ethyl hydrogen sulfate
PubChem CID174576727
Molecular FormulaC3H9NO6S
Molecular Weight187.17 g/mol
Exact Mass187.02
IUPAC Nameamino formate;ethyl hydrogen sulfate
SMILESCCOS(=O)(=O)O.NOC=O
InChIInChI=1S/C2H6O4S.CH3NO2/c1-2-6-7(3,4)5;2-4-1-3/h2H2,1H3,(H,3,4,5);1H,2H2
InChIKeySNJUSXABTAERGP-UHFFFAOYSA-N
XLogP-1.14
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino formate;ethyl hydrogen sulfate?
The IUPAC name of amino formate;ethyl hydrogen sulfate (CID 174576727) is amino formate;ethyl hydrogen sulfate.
What is the SMILES notation for amino formate;ethyl hydrogen sulfate?
The canonical SMILES for amino formate;ethyl hydrogen sulfate is CCOS(=O)(=O)O.NOC=O.
What is the InChIKey of amino formate;ethyl hydrogen sulfate?
The InChIKey is SNJUSXABTAERGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S.CH3NO2/c1-2-6-7(3,4)5;2-4-1-3/h2H2,1H3,(H,3,4,5);1H,2H2.
What are the key properties of amino formate;ethyl hydrogen sulfate?
amino formate;ethyl hydrogen sulfate has a molecular weight of 187.17 g/mol, XLogP of -1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino formate;ethyl hydrogen sulfate is sourced from PubChem (CID 174576727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).