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Showing NP-Card for Sulfuryl fluoride (NP0337886)

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Record Information
Version2.0
Created at2024-09-11 12:53:13 UTC
Updated at2024-09-11 12:53:13 UTC
NP-MRD IDNP0337886
Secondary Accession NumbersNone
Natural Product Identification
Common NameSulfuryl fluoride
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337886 (Sulfuryl fluoride)


  Mrv0541 02241219012D          

  5  4  0  0  0  0            999 V2000
   -0.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for NP0337886 (Sulfuryl fluoride)

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3D SDF for NP0337886 (Sulfuryl fluoride)

  Mrv0541 02241219012D          

  5  4  0  0  0  0            999 V2000
   -0.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
FS(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/F2O2S/c1-5(2,3)4

> <INCHI_KEY>
OBTWBSRJZRCYQV-UHFFFAOYSA-N

> <FORMULA>
F2O2S

> <MOLECULAR_WEIGHT>
102.061

> <EXACT_MASS>
101.958706344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.3032548000879896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfuroyl difluoride

> <JCHEM_LOGP>
0.11406210466666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
11.644200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfonyl fluoride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337886 (Sulfuryl fluoride)
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PDB for NP0337886 (Sulfuryl fluoride)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.470   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       1.470   0.000   0.000  0.00  0.00           O+0
HETATM    3  F   UNK     0       0.069  -1.541   0.000  0.00  0.00           F+0
HETATM    4  S   UNK     0       0.069   0.000   0.000  0.00  0.00           S+0
HETATM    5  F   UNK     0       0.069   1.541   0.000  0.00  0.00           F+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3    5                                             
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0337886 (Sulfuryl fluoride)
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SMILES for NP0337886 (Sulfuryl fluoride)
FS(F)(=O)=O
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INCHI for NP0337886 (Sulfuryl fluoride)
InChI=1S/F2O2S/c1-5(2,3)4
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View in JSmol
Synonyms
ValueSource
DifluorodioxosulfurChEBI
SF2O2ChEBI
SO2f2ChEBI
Sulfonyl fluorideChEBI
Sulfur difluoride dioxideChEBI
Sulfur dioxide difluorideChEBI
Sulfuric oxyfluorideChEBI
SulfurylfluoridChEBI
Sulphuryl difluorideChEBI
Sulphuryl fluorideChEBI
DifluorodioxosulphurGenerator
Sulphonyl fluorideGenerator
Sulphur difluoride dioxideGenerator
Sulphur dioxide difluorideGenerator
Sulphuric oxyfluorideGenerator
SulphurylfluoridGenerator
Sulfuryl difluorideGenerator
Sulfuryl fluorideChEBI
VikaneMeSH
Chemical FormulaF2O2S
Average Mass102.0610 Da
Monoisotopic Mass101.95871 Da
IUPAC Namesulfuroyl difluoride
Traditional Namesulfonyl fluoride
CAS Registry NumberNot Available
SMILES
FS(F)(=O)=O
InChI Identifier
InChI=1S/F2O2S/c1-5(2,3)4
InChI KeyOBTWBSRJZRCYQV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassHalogen organides  
Sub ClassHalogen oxides  
Direct ParentHalogen oxides  
Alternative Parents
Substituents
  • Halogen oxide
    • 

  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.64 m³·mol⁻¹ChemAxon
Polarizability5.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014551  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfuryl fluoride  
METLIN IDNot Available
PubChem Compound17607  
PDB IDNot Available
ChEBI ID39287  
Good Scents IDNot Available
References
General ReferencesNot Available