1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide

C19H38F2NO5S2- — CID 58962043

IUPAC1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C19H39F2NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(24,25)19(20,21)28-27-26-23/h22-23H,2-18H2,1H3/p-1
InChIKeyLRDOPGVKJJFLHK-UHFFFAOYSA-M
MW462.65 g/mol
LogP5.59
Rot. Bonds22

About 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide

1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide (PubChem CID 58962043) has the molecular formula C19H38F2NO5S2- and a molecular weight of 462.65 g/mol. Its IUPAC name is 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide
PubChem CID58962043
Molecular FormulaC19H38F2NO5S2-
Molecular Weight462.65 g/mol
Exact Mass462.22
IUPAC Name1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C19H39F2NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(24,25)19(20,21)28-27-26-23/h22-23H,2-18H2,1H3/p-1
InChIKeyLRDOPGVKJJFLHK-UHFFFAOYSA-M
XLogP5.59
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-dodecyl-1,1,1-trifluoromethanesulfonamide
CID 87227510
N-decyl-1,1,1-trifluoromethanesulfonamide
CID 87227692
1-Octanesulfonamide, N-dodecyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-
CID 156603
Octadecylazanium;trifluoromethanesulfonate
CID 18186050
1,1,2,2,3,3,4,4,4-nonafluoro-N-octadecylbutane-1-sulfonamide
CID 20406357
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-octadecyloctane-1-sulfonamide
CID 20406359
N-Decylperfluorooctanesulfonamide
CID 22352717
1,1,1-trifluoro-N-octylmethanesulfonamide
CID 54527163
1,1-difluoro-N-octadecylethanesulfonamide
CID 58122746
1,1-difluoro-N-octadecylmethanesulfonamide
CID 58435929
N-dodecyl-1,1-difluoromethanesulfonamide
CID 58435936
1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanyl-N-tridecylpropane-1-sulfonamide
CID 58833888

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide (CID 58962043) is 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide is CCCCCCCCCCCCCCCCCCNS(=O)(=O)C(F)(F)SOO[O-].
What is the InChIKey of 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide?
The InChIKey is LRDOPGVKJJFLHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39F2NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(24,25)19(20,21)28-27-26-23/h22-23H,2-18H2,1H3/p-1.
What are the key properties of 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide?
1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide has a molecular weight of 462.65 g/mol, XLogP of 5.59, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-octadecyl-1-oxidoperoxysulfanylmethanesulfonamide is sourced from PubChem (CID 58962043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).