N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide

C17H34F2NO5S2- — CID 58961966

IUPACN,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C17H35F2NO5S2/c1-5-9-11-15(7-3)13-20(14-16(8-4)12-10-6-2)27(22,23)17(18,19)26-25-24-21/h15-16,21H,5-14H2,1-4H3/p-1
InChIKeyIJASSPWCQXSNPY-UHFFFAOYSA-M
MW434.59 g/mol
LogP4.47
Rot. Bonds17

About N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide

N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide (PubChem CID 58961966) has the molecular formula C17H34F2NO5S2- and a molecular weight of 434.59 g/mol. Its IUPAC name is N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide.

Molecular Properties

Compound NameN,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
PubChem CID58961966
Molecular FormulaC17H34F2NO5S2-
Molecular Weight434.59 g/mol
Exact Mass434.19
IUPAC NameN,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)C(F)(F)SOO[O-]
InChIInChI=1S/C17H35F2NO5S2/c1-5-9-11-15(7-3)13-20(14-16(8-4)12-10-6-2)27(22,23)17(18,19)26-25-24-21/h15-16,21H,5-14H2,1-4H3/p-1
InChIKeyIJASSPWCQXSNPY-UHFFFAOYSA-M
XLogP4.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[bis(2-ethylhexyl)sulfamoyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20705423
N,N-bis(2-ethylhexyl)-1,1-difluoroethanesulfonamide
CID 58122741
N,N-bis(2-ethylhexyl)-1,1-difluoromethanesulfonamide
CID 58435992
N,N-bis(2-ethylhexyl)-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
CID 58961967
Bis(2-ethylhexyl)sulfamoyl-(trifluoromethylsulfonyl)azanide
CID 59046684
N-[bis(2-ethylhexyl)sulfamoyl]-1,1,1-trifluoromethanesulfonamide
CID 59046685
N,N-bis(2-ethylhexyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide
CID 88916732
5-[Butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
CID 89153415
5-(Dibutylsulfamoyl)-3,5-diethyl-4,4-difluoroheptane-3-sulfonic acid
CID 89153479
3-[Bis(2-ethylhexyl)sulfamoyl]-3-fluoro-2-methylbutane-2-sulfonic acid
CID 117913728
N,N-bis(2-ethylhexyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonamide
CID 126638200
5-[Butyl(2-ethylhexyl)sulfamoyl]-3-ethyl-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 126656748

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide?
The IUPAC name of N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide (CID 58961966) is N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide.
What is the SMILES notation for N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide?
The canonical SMILES for N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide is CCCCC(CC)CN(CC(CC)CCCC)S(=O)(=O)C(F)(F)SOO[O-].
What is the InChIKey of N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide?
The InChIKey is IJASSPWCQXSNPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H35F2NO5S2/c1-5-9-11-15(7-3)13-20(14-16(8-4)12-10-6-2)27(22,23)17(18,19)26-25-24-21/h15-16,21H,5-14H2,1-4H3/p-1.
What are the key properties of N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide?
N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide has a molecular weight of 434.59 g/mol, XLogP of 4.47, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-ethylhexyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide is sourced from PubChem (CID 58961966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).