2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C13H21F2NO9S3 — CID 166844946

IUPAC2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)NS(C)(=O)=O)C(OC(=O)C(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C13H21F2NO9S3/c1-11(2)8-4-5-12(11,7-27(20,21)16-26(3,18)19)9(6-8)25-10(17)13(14,15)28(22,23)24/h8-9,16H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyUMXPLAGBFVIGAO-UHFFFAOYSA-N
MW469.51 g/mol
LogP0.08
Rot. Bonds7

About 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 166844946) has the molecular formula C13H21F2NO9S3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID166844946
Molecular FormulaC13H21F2NO9S3
Molecular Weight469.51 g/mol
Exact Mass469.03
IUPAC Name2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)NS(C)(=O)=O)C(OC(=O)C(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C13H21F2NO9S3/c1-11(2)8-4-5-12(11,7-27(20,21)16-26(3,18)19)9(6-8)25-10(17)13(14,15)28(22,23)24/h8-9,16H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyUMXPLAGBFVIGAO-UHFFFAOYSA-N
XLogP0.08
TPSA160.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 166844946) is 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)NS(C)(=O)=O)C(OC(=O)C(F)(F)S(=O)(=O)O)C2.
What is the InChIKey of 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is UMXPLAGBFVIGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO9S3/c1-11(2)8-4-5-12(11,7-27(20,21)16-26(3,18)19)9(6-8)25-10(17)13(14,15)28(22,23)24/h8-9,16H,4-7H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 469.51 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7,7-dimethyl-1-(methylsulfonylsulfamoylmethyl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 166844946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).