[2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate

C13H13F4N5O8S2 — CID 56620829

IUPAC[2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate
SMILESCOc1nc(NS(=O)(=O)NS(=O)(=O)Oc2ccccc2OC(F)(F)C(F)F)nc(OC)n1
InChIInChI=1S/C13H13F4N5O8S2/c1-27-11-18-10(19-12(20-11)28-2)21-31(23,24)22-32(25,26)30-8-6-4-3-5-7(8)29-13(16,17)9(14)15/h3-6,9,22H,1-2H3,(H,18,19,20,21)
InChIKeyCKCAJIXOKJSXCL-UHFFFAOYSA-N
MW507.40 g/mol
LogP0.70
Rot. Bonds11

About [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate

[2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate (PubChem CID 56620829) has the molecular formula C13H13F4N5O8S2 and a molecular weight of 507.40 g/mol. Its IUPAC name is [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate.

Molecular Properties

Compound Name[2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate
PubChem CID56620829
Molecular FormulaC13H13F4N5O8S2
Molecular Weight507.40 g/mol
Exact Mass507.01
IUPAC Name[2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate
SMILESCOc1nc(NS(=O)(=O)NS(=O)(=O)Oc2ccccc2OC(F)(F)C(F)F)nc(OC)n1
InChIInChI=1S/C13H13F4N5O8S2/c1-27-11-18-10(19-12(20-11)28-2)21-31(23,24)22-32(25,26)30-8-6-4-3-5-7(8)29-13(16,17)9(14)15/h3-6,9,22H,1-2H3,(H,18,19,20,21)
InChIKeyCKCAJIXOKJSXCL-UHFFFAOYSA-N
XLogP0.70
TPSA167.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate?
The IUPAC name of [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate (CID 56620829) is [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate.
What is the SMILES notation for [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate?
The canonical SMILES for [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate is COc1nc(NS(=O)(=O)NS(=O)(=O)Oc2ccccc2OC(F)(F)C(F)F)nc(OC)n1.
What is the InChIKey of [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate?
The InChIKey is CKCAJIXOKJSXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N5O8S2/c1-27-11-18-10(19-12(20-11)28-2)21-31(23,24)22-32(25,26)30-8-6-4-3-5-7(8)29-13(16,17)9(14)15/h3-6,9,22H,1-2H3,(H,18,19,20,21).
What are the key properties of [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate?
[2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate has a molecular weight of 507.40 g/mol, XLogP of 0.70, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,2,2-tetrafluoroethoxy)phenyl] N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfamoyl]sulfamate is sourced from PubChem (CID 56620829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).