N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane

C15H18F17NO2S — CID 161319335

IUPACN-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane
SMILESCC(C)(C)CCCNS(=O)(=O)F.FCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F16.C7H16FNO2S/c9-1-2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24;1-7(2,3)5-4-6-9-12(8,10)11/h1H2;9H,4-6H2,1-3H3
InChIKeyVJXUSWDJYMWEGZ-UHFFFAOYSA-N
MW599.35 g/mol
LogP6.95
Rot. Bonds10

About N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane

N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane (PubChem CID 161319335) has the molecular formula C15H18F17NO2S and a molecular weight of 599.35 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane
PubChem CID161319335
Molecular FormulaC15H18F17NO2S
Molecular Weight599.35 g/mol
Exact Mass599.08
IUPAC NameN-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane
SMILESCC(C)(C)CCCNS(=O)(=O)F.FCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F16.C7H16FNO2S/c9-1-2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24;1-7(2,3)5-4-6-9-12(8,10)11/h1H2;9H,4-6H2,1-3H3
InChIKeyVJXUSWDJYMWEGZ-UHFFFAOYSA-N
XLogP6.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.35
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(2,2,2-trifluoroethylsulfamoyl)pentane-1,5-diamine
CID 114149107

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane?
The IUPAC name of N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane (CID 161319335) is N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane.
What is the SMILES notation for N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane?
The canonical SMILES for N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane is CC(C)(C)CCCNS(=O)(=O)F.FCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane?
The InChIKey is VJXUSWDJYMWEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F16.C7H16FNO2S/c9-1-2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24;1-7(2,3)5-4-6-9-12(8,10)11/h1H2;9H,4-6H2,1-3H3.
What are the key properties of N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane?
N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane has a molecular weight of 599.35 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)sulfamoyl fluoride;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-hexadecafluorooctane is sourced from PubChem (CID 161319335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).