N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide

C9H19F2NO5S2 — CID 58961887

IUPACN,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)C(F)(F)SOOO
InChIInChI=1S/C9H19F2NO5S2/c1-3-5-7-12(8-6-4-2)19(14,15)9(10,11)18-17-16-13/h13H,3-8H2,1-2H3
InChIKeyHWFYKQPQDQVCHN-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.84
Rot. Bonds11

About N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide

N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide (PubChem CID 58961887) has the molecular formula C9H19F2NO5S2 and a molecular weight of 323.38 g/mol. Its IUPAC name is N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
PubChem CID58961887
Molecular FormulaC9H19F2NO5S2
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC NameN,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)C(F)(F)SOOO
InChIInChI=1S/C9H19F2NO5S2/c1-3-5-7-12(8-6-4-2)19(14,15)9(10,11)18-17-16-13/h13H,3-8H2,1-2H3
InChIKeyHWFYKQPQDQVCHN-UHFFFAOYSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide?
The IUPAC name of N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide (CID 58961887) is N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide.
What is the SMILES notation for N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide?
The canonical SMILES for N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide is CCCCN(CCCC)S(=O)(=O)C(F)(F)SOOO.
What is the InChIKey of N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide?
The InChIKey is HWFYKQPQDQVCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2NO5S2/c1-3-5-7-12(8-6-4-2)19(14,15)9(10,11)18-17-16-13/h13H,3-8H2,1-2H3.
What are the key properties of N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide?
N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide has a molecular weight of 323.38 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide is sourced from PubChem (CID 58961887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).