1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid

C21H20F2O7S — CID 88570365

IUPAC1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(OCc1cccc2ccccc12)C1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H20F2O7S/c22-21(23,31(26,27)28)20(25)30-18-10-14-8-15(18)9-17(14)19(24)29-11-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,14-15,17-18H,8-11H2,(H,26,27,28)
InChIKeyAZWXLQSPVOTNNJ-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.32
Rot. Bonds6

About 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid (PubChem CID 88570365) has the molecular formula C21H20F2O7S and a molecular weight of 454.45 g/mol. Its IUPAC name is 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid
PubChem CID88570365
Molecular FormulaC21H20F2O7S
Molecular Weight454.45 g/mol
Exact Mass454.09
IUPAC Name1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid
SMILESO=C(OCc1cccc2ccccc12)C1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H20F2O7S/c22-21(23,31(26,27)28)20(25)30-18-10-14-8-15(18)9-17(14)19(24)29-11-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,14-15,17-18H,8-11H2,(H,26,27,28)
InChIKeyAZWXLQSPVOTNNJ-UHFFFAOYSA-N
XLogP3.32
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid (CID 88570365) is 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid is O=C(OCc1cccc2ccccc12)C1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is AZWXLQSPVOTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O7S/c22-21(23,31(26,27)28)20(25)30-18-10-14-8-15(18)9-17(14)19(24)29-11-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,14-15,17-18H,8-11H2,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 454.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[5-(naphthalen-1-ylmethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 88570365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).