cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate

C9H14F6N2O7S3 — CID 122661222

IUPACcyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate
SMILESNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)OC1CCCCC1
InChIInChI=1S/C9H14F6N2O7S3/c10-7(11,8(12,13)25(16,18)19)9(14,15)26(20,21)17-27(22,23)24-6-4-2-1-3-5-6/h6,17H,1-5H2,(H2,16,18,19)
InChIKeyANYQUCQLZUELIZ-UHFFFAOYSA-N
MW472.41 g/mol
LogP0.61
Rot. Bonds8

About cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate

cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate (PubChem CID 122661222) has the molecular formula C9H14F6N2O7S3 and a molecular weight of 472.41 g/mol. Its IUPAC name is cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate.

Molecular Properties

Compound Namecyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate
PubChem CID122661222
Molecular FormulaC9H14F6N2O7S3
Molecular Weight472.41 g/mol
Exact Mass471.99
IUPAC Namecyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate
SMILESNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)OC1CCCCC1
InChIInChI=1S/C9H14F6N2O7S3/c10-7(11,8(12,13)25(16,18)19)9(14,15)26(20,21)17-27(22,23)24-6-4-2-1-3-5-6/h6,17H,1-5H2,(H2,16,18,19)
InChIKeyANYQUCQLZUELIZ-UHFFFAOYSA-N
XLogP0.61
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate?
The IUPAC name of cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate (CID 122661222) is cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate.
What is the SMILES notation for cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate?
The canonical SMILES for cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate is NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate?
The InChIKey is ANYQUCQLZUELIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6N2O7S3/c10-7(11,8(12,13)25(16,18)19)9(14,15)26(20,21)17-27(22,23)24-6-4-2-1-3-5-6/h6,17H,1-5H2,(H2,16,18,19).
What are the key properties of cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate?
cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate has a molecular weight of 472.41 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-(1,1,2,2,3,3-hexafluoro-3-sulfamoylpropyl)sulfonylsulfamate is sourced from PubChem (CID 122661222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).