[1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate

C9H13ClN2O7S2 — CID 54018675

IUPAC[1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate
SMILESNS(=O)(=O)OCCC(Oc1ccc(Cl)cc1)OS(N)(=O)=O
InChIInChI=1S/C9H13ClN2O7S2/c10-7-1-3-8(4-2-7)18-9(19-21(12,15)16)5-6-17-20(11,13)14/h1-4,9H,5-6H2,(H2,11,13,14)(H2,12,15,16)
InChIKeyKXJOTOLMVBKUEN-UHFFFAOYSA-N
MW360.80 g/mol
LogP-0.12
Rot. Bonds8

About [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate

[1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate (PubChem CID 54018675) has the molecular formula C9H13ClN2O7S2 and a molecular weight of 360.80 g/mol. Its IUPAC name is [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate.

Molecular Properties

Compound Name[1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate
PubChem CID54018675
Molecular FormulaC9H13ClN2O7S2
Molecular Weight360.80 g/mol
Exact Mass359.99
IUPAC Name[1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate
SMILESNS(=O)(=O)OCCC(Oc1ccc(Cl)cc1)OS(N)(=O)=O
InChIInChI=1S/C9H13ClN2O7S2/c10-7-1-3-8(4-2-7)18-9(19-21(12,15)16)5-6-17-20(11,13)14/h1-4,9H,5-6H2,(H2,11,13,14)(H2,12,15,16)
InChIKeyKXJOTOLMVBKUEN-UHFFFAOYSA-N
XLogP-0.12
TPSA148.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate?
The IUPAC name of [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate (CID 54018675) is [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate.
What is the SMILES notation for [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate?
The canonical SMILES for [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate is NS(=O)(=O)OCCC(Oc1ccc(Cl)cc1)OS(N)(=O)=O.
What is the InChIKey of [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate?
The InChIKey is KXJOTOLMVBKUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O7S2/c10-7-1-3-8(4-2-7)18-9(19-21(12,15)16)5-6-17-20(11,13)14/h1-4,9H,5-6H2,(H2,11,13,14)(H2,12,15,16).
What are the key properties of [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate?
[1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate has a molecular weight of 360.80 g/mol, XLogP of -0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenoxy)-3-sulfamoyloxypropyl] sulfamate is sourced from PubChem (CID 54018675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).