1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide

C7H15F2NO5S2 — CID 58962013

IUPAC1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)C(F)(F)SOOO
InChIInChI=1S/C7H15F2NO5S2/c1-5(2)10(6(3)4)17(12,13)7(8,9)16-15-14-11/h5-6,11H,1-4H3
InChIKeyVQSOKXXOHLOLHW-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.05
Rot. Bonds7

About 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide

1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide (PubChem CID 58962013) has the molecular formula C7H15F2NO5S2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide
PubChem CID58962013
Molecular FormulaC7H15F2NO5S2
Molecular Weight295.33 g/mol
Exact Mass295.04
IUPAC Name1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)C(F)(F)SOOO
InChIInChI=1S/C7H15F2NO5S2/c1-5(2)10(6(3)4)17(12,13)7(8,9)16-15-14-11/h5-6,11H,1-4H3
InChIKeyVQSOKXXOHLOLHW-UHFFFAOYSA-N
XLogP2.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.05
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 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide?
The IUPAC name of 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide (CID 58962013) is 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide is CC(C)N(C(C)C)S(=O)(=O)C(F)(F)SOOO.
What is the InChIKey of 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide?
The InChIKey is VQSOKXXOHLOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2NO5S2/c1-5(2)10(6(3)4)17(12,13)7(8,9)16-15-14-11/h5-6,11H,1-4H3.
What are the key properties of 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide?
1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide has a molecular weight of 295.33 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N,N-di(propan-2-yl)-1-(trioxidanylsulfanyl)methanesulfonamide is sourced from PubChem (CID 58962013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).