cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

C40H82F12N10O12S6+4 — CID 159510519

IUPACcyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCC(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)F.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.N#CNC#N.O=S(=O)(F)NS(=O)(=O)F
InChIInChI=1S/4C8H18N.C4H4F7NO4S2.C2H4F3NO4S2.C2HN3.F2HNO4S2/c4*1-3-6-9(2)7-4-5-8-9;1-2(5,6)17(13,14)12-18(15,16)4(10,11)3(7,8)9;1-11(7,8)6-12(9,10)2(3,4)5;3-1-5-2-4;1-8(4,5)3-9(2,6)7/h4*3-8H2,1-2H3;12H,1H3;6H,1H3;5H;3H/q4*+1;;;;
InChIKeyMIDTZTLSPSNFQM-UHFFFAOYSA-N
MW1315.53 g/mol
LogP5.48
Rot. Bonds16

About cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide

cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (PubChem CID 159510519) has the molecular formula C40H82F12N10O12S6+4 and a molecular weight of 1315.53 g/mol. Its IUPAC name is cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound Namecyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
PubChem CID159510519
Molecular FormulaC40H82F12N10O12S6+4
Molecular Weight1315.53 g/mol
Exact Mass1314.42
IUPAC Namecyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
SMILESCC(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)F.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.N#CNC#N.O=S(=O)(F)NS(=O)(=O)F
InChIInChI=1S/4C8H18N.C4H4F7NO4S2.C2H4F3NO4S2.C2HN3.F2HNO4S2/c4*1-3-6-9(2)7-4-5-8-9;1-2(5,6)17(13,14)12-18(15,16)4(10,11)3(7,8)9;1-11(7,8)6-12(9,10)2(3,4)5;3-1-5-2-4;1-8(4,5)3-9(2,6)7/h4*3-8H2,1-2H3;12H,1H3;6H,1H3;5H;3H/q4*+1;;;;
InChIKeyMIDTZTLSPSNFQM-UHFFFAOYSA-N
XLogP5.48
TPSA300.54 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.53
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide with MolForge

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Related Compounds

1-methyl-1-propylpiperidin-1-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 170920743
N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium
CID 158815033
bis(1-(2-ethenoxyethyl)-1-methylpyrrolidin-1-ium);N-fluorosulfonylsulfamoyl fluoride;1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide
CID 160760198
N,N-diethylethanamine;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride
CID 118659646
CID 175985522
CID 175985522
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
N-(1,1-difluoroethylsulfonyl)-1,1-difluoroethanesulfonamide
CID 58312165
lithium 1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)ethanesulfonamide
CID 173034743
1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride
CID 58852815
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride;pyrrolidine
CID 118659621
lithium;hydride;bis(1,1,2,2,2-pentafluoro-N-(1,1,2,2,2-pentafluoroethylsulfonyl)ethanesulfonamide)
CID 173065488

Frequently Asked Questions

What is the IUPAC name of cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The IUPAC name of cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide (CID 159510519) is cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is CC(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)F.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CCC[N+]1(C)CCCC1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.N#CNC#N.O=S(=O)(F)NS(=O)(=O)F.
What is the InChIKey of cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
The InChIKey is MIDTZTLSPSNFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H18N.C4H4F7NO4S2.C2H4F3NO4S2.C2HN3.F2HNO4S2/c4*1-3-6-9(2)7-4-5-8-9;1-2(5,6)17(13,14)12-18(15,16)4(10,11)3(7,8)9;1-11(7,8)6-12(9,10)2(3,4)5;3-1-5-2-4;1-8(4,5)3-9(2,6)7/h4*3-8H2,1-2H3;12H,1H3;6H,1H3;5H;3H/q4*+1;;;;.
What are the key properties of cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide?
cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide has a molecular weight of 1315.53 g/mol, XLogP of 5.48, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyanocyanamide;N-(1,1-difluoroethylsulfonyl)-1,1,2,2,2-pentafluoroethanesulfonamide;N-fluorosulfonylsulfamoyl fluoride;tetrakis(1-methyl-1-propylpyrrolidin-1-ium);1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 159510519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).