methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid

C5H12N2O8S2 — CID 86632793

IUPACmethyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid
SMILESCOC(=O)C1(OS(N)(=O)=O)CC1.NS(=O)(=O)O
InChIInChI=1S/C5H9NO5S.H3NO3S/c1-10-4(7)5(2-3-5)11-12(6,8)9;1-5(2,3)4/h2-3H2,1H3,(H2,6,8,9);(H3,1,2,3,4)
InChIKeyKCGRSSZVFFHTRR-UHFFFAOYSA-N
MW292.29 g/mol
LogP-2.34
Rot. Bonds3

About methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid

methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid (PubChem CID 86632793) has the molecular formula C5H12N2O8S2 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid.

Molecular Properties

Compound Namemethyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid
PubChem CID86632793
Molecular FormulaC5H12N2O8S2
Molecular Weight292.29 g/mol
Exact Mass292.00
IUPAC Namemethyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid
SMILESCOC(=O)C1(OS(N)(=O)=O)CC1.NS(=O)(=O)O
InChIInChI=1S/C5H9NO5S.H3NO3S/c1-10-4(7)5(2-3-5)11-12(6,8)9;1-5(2,3)4/h2-3H2,1H3,(H2,6,8,9);(H3,1,2,3,4)
InChIKeyKCGRSSZVFFHTRR-UHFFFAOYSA-N
XLogP-2.34
TPSA176.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-sulfamoyloxycyclopropane-1-carboxylate
CID 57445152
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
methyl (3S)-3-methoxyoxolane-3-carboxylate
CID 125113070
ethane;sulfamic acid
CID 172846940
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
methyl 1-(7-hydroxyheptoxy)cyclopropane-1-carboxylate
CID 154931265
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate
CID 156572790
methyl 1-(1-aminocyclopropyl)cyclopentane-1-carboxylate
CID 115016491
methyl 3-hydroxy-1-methoxycyclobutane-1-carboxylate
CID 137347052
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652

Frequently Asked Questions

What is the IUPAC name of methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid?
The IUPAC name of methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid (CID 86632793) is methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid.
What is the SMILES notation for methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid?
The canonical SMILES for methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid is COC(=O)C1(OS(N)(=O)=O)CC1.NS(=O)(=O)O.
What is the InChIKey of methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid?
The InChIKey is KCGRSSZVFFHTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5S.H3NO3S/c1-10-4(7)5(2-3-5)11-12(6,8)9;1-5(2,3)4/h2-3H2,1H3,(H2,6,8,9);(H3,1,2,3,4).
What are the key properties of methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid?
methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid has a molecular weight of 292.29 g/mol, XLogP of -2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-sulfamoyloxycyclopropane-1-carboxylate;sulfamic acid is sourced from PubChem (CID 86632793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).