2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C24H36F2O8S — CID 126548339

IUPAC2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(C(=O)OCOCC2CC3CCCC(C3)C2)CC2CCC(OC(=O)C(F)(F)S(=O)(=O)O)C(C2)C1
InChIInChI=1S/C24H36F2O8S/c1-23(21(27)33-14-32-13-18-8-15-3-2-4-16(7-15)9-18)11-17-5-6-20(19(10-17)12-23)34-22(28)24(25,26)35(29,30)31/h15-20H,2-14H2,1H3,(H,29,30,31)
InChIKeyVRPIBWAKJAGGME-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.33
Rot. Bonds8

About 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 126548339) has the molecular formula C24H36F2O8S and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID126548339
Molecular FormulaC24H36F2O8S
Molecular Weight522.61 g/mol
Exact Mass522.21
IUPAC Name2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(C(=O)OCOCC2CC3CCCC(C3)C2)CC2CCC(OC(=O)C(F)(F)S(=O)(=O)O)C(C2)C1
InChIInChI=1S/C24H36F2O8S/c1-23(21(27)33-14-32-13-18-8-15-3-2-4-16(7-15)9-18)11-17-5-6-20(19(10-17)12-23)34-22(28)24(25,26)35(29,30)31/h15-20H,2-14H2,1H3,(H,29,30,31)
InChIKeyVRPIBWAKJAGGME-UHFFFAOYSA-N
XLogP4.33
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid with MolForge

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Related Compounds

2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 146637129
2-(2-bicyclo[3.3.2]decanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 147652936
2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 126603895
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88984238
1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 89082668
2-[bis[2-(3-methylbicyclo[3.3.1]nonane-3-carbonyl)oxyethyl]amino]ethyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
CID 135134109
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89408594
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-[[5-(2-hydroxypropan-2-yl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 162504063
1,1-difluoro-2-oxo-2-[(11-oxo-3-tricyclo[5.3.1.04,9]undecanyl)oxy]ethanesulfonic acid
CID 155152408

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 126548339) is 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1(C(=O)OCOCC2CC3CCCC(C3)C2)CC2CCC(OC(=O)C(F)(F)S(=O)(=O)O)C(C2)C1.
What is the InChIKey of 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is VRPIBWAKJAGGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2O8S/c1-23(21(27)33-14-32-13-18-8-15-3-2-4-16(7-15)9-18)11-17-5-6-20(19(10-17)12-23)34-22(28)24(25,26)35(29,30)31/h15-20H,2-14H2,1H3,(H,29,30,31).
What are the key properties of 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 522.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-bicyclo[3.3.1]nonanylmethoxymethoxycarbonyl)-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 126548339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).