2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate

C15H23F2O7S- — CID 162503922

IUPAC2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC(C)(O)C1C2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])C(C2)C1C(C)(C)O
InChIInChI=1S/C15H24F2O7S/c1-13(2,19)10-7-5-8(11(10)14(3,4)20)9(6-7)24-12(18)15(16,17)25(21,22)23/h7-11,19-20H,5-6H2,1-4H3,(H,21,22,23)/p-1
InChIKeyTYCURQXFVDCORS-UHFFFAOYSA-M
MW385.41 g/mol
LogP0.85
Rot. Bonds5

About 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate

2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 162503922) has the molecular formula C15H23F2O7S- and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID162503922
Molecular FormulaC15H23F2O7S-
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC(C)(O)C1C2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])C(C2)C1C(C)(C)O
InChIInChI=1S/C15H24F2O7S/c1-13(2,19)10-7-5-8(11(10)14(3,4)20)9(6-7)24-12(18)15(16,17)25(21,22)23/h7-11,19-20H,5-6H2,1-4H3,(H,21,22,23)/p-1
InChIKeyTYCURQXFVDCORS-UHFFFAOYSA-M
XLogP0.85
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate with MolForge

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Related Compounds

[(1R,2S,4R,5R,6S)-5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 121423123
2-[[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 162504073
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
2-[6-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-1,1,2,2-tetrafluoroethanesulfonate
CID 58391666
azane;8-tricyclo[5.2.1.02,6]decanyl 2,2,2-trifluoroacetate
CID 174404217
1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid
CID 155152408
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)
CID 157366139
1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate
CID 162472038
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58581901
ditert-butyliodanium;trifluoromethanesulfonate
CID 87291991

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate (CID 162503922) is 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate is CC(C)(O)C1C2CC(OC(=O)C(F)(F)S(=O)(=O)[O-])C(C2)C1C(C)(C)O.
What is the InChIKey of 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is TYCURQXFVDCORS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24F2O7S/c1-13(2,19)10-7-5-8(11(10)14(3,4)20)9(6-7)24-12(18)15(16,17)25(21,22)23/h7-11,19-20H,5-6H2,1-4H3,(H,21,22,23)/p-1.
What are the key properties of 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 385.41 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 162503922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).