N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide

C12H18F2NO5S2- — CID 58961970

IUPACN-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C12H19F2NO5S2/c13-12(14,21-20-19-16)22(17,18)15-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15-16H,1-7H2/p-1
InChIKeyRPFYHJOZKXCDOG-UHFFFAOYSA-M
MW358.41 g/mol
LogP1.54
Rot. Bonds7

About N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide

N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide (PubChem CID 58961970) has the molecular formula C12H18F2NO5S2- and a molecular weight of 358.41 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
PubChem CID58961970
Molecular FormulaC12H18F2NO5S2-
Molecular Weight358.41 g/mol
Exact Mass358.06
IUPAC NameN-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
SMILESO=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C12H19F2NO5S2/c13-12(14,21-20-19-16)22(17,18)15-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15-16H,1-7H2/p-1
InChIKeyRPFYHJOZKXCDOG-UHFFFAOYSA-M
XLogP1.54
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
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-(1-adamantylmethyl)-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 129294870
1-(1-adamantyl)-N-(1-adamantylmethylsulfamoylsulfamoyl)methanamine
CID 10217321
2-(1-adamantylmethylsulfamoyl)acetic acid
CID 43173102
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-oxidoperoxysulfanylhexanoate
CID 140513492
N-(1-adamantylmethyl)-4-chlorobenzenesulfonamide
CID 19575240
N-(1-adamantylmethyl)-2,2-difluoro-2-oxidoperoxysulfanyl-N-phenylacetamide
CID 59349889
5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol
CID 59602078
N-(1-adamantylmethyl)benzenesulfonamide
CID 22206704
1-adamantylmethyl N-(trifluoromethyl)sulfamate
CID 130207421
1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane
CID 59440608
4-(1-adamantylmethylsulfamoyl)benzamide
CID 86911830
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide (CID 58961970) is N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide is O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].
What is the InChIKey of N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide?
The InChIKey is RPFYHJOZKXCDOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19F2NO5S2/c13-12(14,21-20-19-16)22(17,18)15-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,15-16H,1-7H2/p-1.
What are the key properties of N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide?
N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide has a molecular weight of 358.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide is sourced from PubChem (CID 58961970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).