methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride

C6H16F4N2O11S5 — CID 161262856

IUPACmethanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride
SMILESCS(=O)(=O)NS(C)(=O)=O.CS(=O)(=O)O.O=S(=O)(F)NS(=O)(=O)C(F)(F)CCF
InChIInChI=1S/C3H5F4NO4S2.C2H7NO4S2.CH4O3S/c4-2-1-3(5,6)13(9,10)8-14(7,11)12;1-8(4,5)3-9(2,6)7;1-5(2,3)4/h8H,1-2H2;3H,1-2H3;1H3,(H,2,3,4)
InChIKeyNGICNHUGTAJNPD-UHFFFAOYSA-N
MW528.52 g/mol
LogP-1.93
Rot. Bonds7

About methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride

methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride (PubChem CID 161262856) has the molecular formula C6H16F4N2O11S5 and a molecular weight of 528.52 g/mol. Its IUPAC name is methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride.

Molecular Properties

Compound Namemethanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride
PubChem CID161262856
Molecular FormulaC6H16F4N2O11S5
Molecular Weight528.52 g/mol
Exact Mass527.93
IUPAC Namemethanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride
SMILESCS(=O)(=O)NS(C)(=O)=O.CS(=O)(=O)O.O=S(=O)(F)NS(=O)(=O)C(F)(F)CCF
InChIInChI=1S/C3H5F4NO4S2.C2H7NO4S2.CH4O3S/c4-2-1-3(5,6)13(9,10)8-14(7,11)12;1-8(4,5)3-9(2,6)7;1-5(2,3)4/h8H,1-2H2;3H,1-2H3;1H3,(H,2,3,4)
InChIKeyNGICNHUGTAJNPD-UHFFFAOYSA-N
XLogP-1.93
TPSA214.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride?
The IUPAC name of methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride (CID 161262856) is methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride.
What is the SMILES notation for methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride?
The canonical SMILES for methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride is CS(=O)(=O)NS(C)(=O)=O.CS(=O)(=O)O.O=S(=O)(F)NS(=O)(=O)C(F)(F)CCF.
What is the InChIKey of methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride?
The InChIKey is NGICNHUGTAJNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F4NO4S2.C2H7NO4S2.CH4O3S/c4-2-1-3(5,6)13(9,10)8-14(7,11)12;1-8(4,5)3-9(2,6)7;1-5(2,3)4/h8H,1-2H2;3H,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride?
methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride has a molecular weight of 528.52 g/mol, XLogP of -1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-methylsulfonylmethanesulfonamide;N-(1,1,3-trifluoropropylsulfonyl)sulfamoyl fluoride is sourced from PubChem (CID 161262856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).