1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide

C4H7F4NO5S2 — CID 59833691

IUPAC1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide
SMILESCNS(=O)(=O)C(F)(F)CC(F)(F)SOOO
InChIInChI=1S/C4H7F4NO5S2/c1-9-16(11,12)4(7,8)2-3(5,6)15-14-13-10/h9-10H,2H2,1H3
InChIKeyAYNUCZAFKHEMOL-UHFFFAOYSA-N
MW289.23 g/mol
LogP1.18
Rot. Bonds7

About 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide

1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide (PubChem CID 59833691) has the molecular formula C4H7F4NO5S2 and a molecular weight of 289.23 g/mol. Its IUPAC name is 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide
PubChem CID59833691
Molecular FormulaC4H7F4NO5S2
Molecular Weight289.23 g/mol
Exact Mass288.97
IUPAC Name1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide
SMILESCNS(=O)(=O)C(F)(F)CC(F)(F)SOOO
InChIInChI=1S/C4H7F4NO5S2/c1-9-16(11,12)4(7,8)2-3(5,6)15-14-13-10/h9-10H,2H2,1H3
InChIKeyAYNUCZAFKHEMOL-UHFFFAOYSA-N
XLogP1.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
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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Related Compounds

1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
CID 109968
N-methyl perfluoro-1-propane sulfonamide
CID 22590244
1,1,2,2,3,3,4,4-octafluoro-N,N'-dimethylbutane-1,4-disulfonamide
CID 20272210
1,1,3,3-tetrafluoro-N-methylbutane-1-sulfonamide
CID 57616834
1,1,2,2,3,3-Hexafluoro-3-(methylsulfamoyl)propane-1-sulfonyl fluoride
CID 58021712
1,1,3,3-tetrafluoro-N-methylpropane-1-sulfonamide
CID 58436063
Methyl-[1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazanide;rubidium(1+)
CID 59833690
3-(Ethylsulfamoyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 89093761
1,1,2,2,3,3-Hexafluoro-3-(methylsulfamoyl)propane-1-sulfinate
CID 89163152
1,1,2,2,3,3,4,4-Octafluoro-4-(methylsulfamoyl)butane-1-sulfinate
CID 89363044
1,1,2,2,3,3-hexafluoro-N-methylbutane-1-sulfonamide
CID 89367524
1,1,2,2-tetrafluoro-N-methylpropane-1-sulfonamide
CID 89802953

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide?
The IUPAC name of 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide (CID 59833691) is 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide is CNS(=O)(=O)C(F)(F)CC(F)(F)SOOO.
What is the InChIKey of 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide?
The InChIKey is AYNUCZAFKHEMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F4NO5S2/c1-9-16(11,12)4(7,8)2-3(5,6)15-14-13-10/h9-10H,2H2,1H3.
What are the key properties of 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide?
1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide has a molecular weight of 289.23 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrafluoro-N-methyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide is sourced from PubChem (CID 59833691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).