N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide

C12H17F12N3O8S4 — CID 170261900

IUPACN-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O
InChIInChI=1S/C12H17F12N3O8S4/c1-3-4-5-25-37(30,31)10(19,20)8(15,16)7(13,14)6-26-38(32,33)11(21,22)9(17,18)12(23,24)39(34,35)27-36(2,28)29/h25-27H,3-6H2,1-2H3
InChIKeyMZKAWSNUCNRVLU-UHFFFAOYSA-N
MW687.52 g/mol
LogP1.19
Rot. Bonds16

About N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide

N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide (PubChem CID 170261900) has the molecular formula C12H17F12N3O8S4 and a molecular weight of 687.52 g/mol. Its IUPAC name is N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide.

Molecular Properties

Compound NameN-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
PubChem CID170261900
Molecular FormulaC12H17F12N3O8S4
Molecular Weight687.52 g/mol
Exact Mass686.97
IUPAC NameN-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O
InChIInChI=1S/C12H17F12N3O8S4/c1-3-4-5-25-37(30,31)10(19,20)8(15,16)7(13,14)6-26-38(32,33)11(21,22)9(17,18)12(23,24)39(34,35)27-36(2,28)29/h25-27H,3-6H2,1-2H3
InChIKeyMZKAWSNUCNRVLU-UHFFFAOYSA-N
XLogP1.19
TPSA172.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.52
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The IUPAC name of N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide (CID 170261900) is N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide.
What is the SMILES notation for N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The canonical SMILES for N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide is CCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O.
What is the InChIKey of N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The InChIKey is MZKAWSNUCNRVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F12N3O8S4/c1-3-4-5-25-37(30,31)10(19,20)8(15,16)7(13,14)6-26-38(32,33)11(21,22)9(17,18)12(23,24)39(34,35)27-36(2,28)29/h25-27H,3-6H2,1-2H3.
What are the key properties of N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide has a molecular weight of 687.52 g/mol, XLogP of 1.19, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide is sourced from PubChem (CID 170261900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).