N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide

C8H14F6N2O6S3 — CID 118517340

IUPACN-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O
InChIInChI=1S/C8H14F6N2O6S3/c1-3-4-5-15-24(19,20)7(11,12)6(9,10)8(13,14)25(21,22)16-23(2,17)18/h15-16H,3-5H2,1-2H3
InChIKeyPFLGDLRDMRXFRP-UHFFFAOYSA-N
MW444.40 g/mol
LogP0.41
Rot. Bonds10

About N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide

N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide (PubChem CID 118517340) has the molecular formula C8H14F6N2O6S3 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide.

Molecular Properties

Compound NameN-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
PubChem CID118517340
Molecular FormulaC8H14F6N2O6S3
Molecular Weight444.40 g/mol
Exact Mass443.99
IUPAC NameN-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(C)(=O)=O
InChIInChI=1S/C8H14F6N2O6S3/c1-3-4-5-15-24(19,20)7(11,12)6(9,10)8(13,14)25(21,22)16-23(2,17)18/h15-16H,3-5H2,1-2H3
InChIKeyPFLGDLRDMRXFRP-UHFFFAOYSA-N
XLogP0.41
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The IUPAC name of N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide (CID 118517340) is N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide.
What is the SMILES notation for N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The canonical SMILES for N-butyl-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)S(=O)(=O)NS(C)(=O)=O.
What is the InChIKey of N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
The InChIKey is PFLGDLRDMRXFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F6N2O6S3/c1-3-4-5-15-24(19,20)7(11,12)6(9,10)8(13,14)25(21,22)16-23(2,17)18/h15-16H,3-5H2,1-2H3.
What are the key properties of N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide?
N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide has a molecular weight of 444.40 g/mol, XLogP of 0.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide is sourced from PubChem (CID 118517340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).