2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C21H22F2O7S — CID 163496843

IUPAC2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc(C(=O)OC2C3CC4CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)CC42)cc1
InChIInChI=1S/C21H22F2O7S/c1-2-12-3-5-13(6-4-12)18(24)30-17-15-7-14-8-20(9-15,10-16(14)17)11-29-19(25)21(22,23)31(26,27)28/h2-6,14-17H,1,7-11H2,(H,26,27,28)
InChIKeyCRLMNBUKZVGCJS-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.32
Rot. Bonds7

About 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 163496843) has the molecular formula C21H22F2O7S and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID163496843
Molecular FormulaC21H22F2O7S
Molecular Weight456.46 g/mol
Exact Mass456.11
IUPAC Name2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc(C(=O)OC2C3CC4CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)CC42)cc1
InChIInChI=1S/C21H22F2O7S/c1-2-12-3-5-13(6-4-12)18(24)30-17-15-7-14-8-20(9-15,10-16(14)17)11-29-19(25)21(22,23)31(26,27)28/h2-6,14-17H,1,7-11H2,(H,26,27,28)
InChIKeyCRLMNBUKZVGCJS-UHFFFAOYSA-N
XLogP3.32
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
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 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 163496843) is 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is C=Cc1ccc(C(=O)OC2C3CC4CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)CC42)cc1.
What is the InChIKey of 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is CRLMNBUKZVGCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O7S/c1-2-12-3-5-13(6-4-12)18(24)30-17-15-7-14-8-20(9-15,10-16(14)17)11-29-19(25)21(22,23)31(26,27)28/h2-6,14-17H,1,7-11H2,(H,26,27,28).
What are the key properties of 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 456.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethenylbenzoyl)oxy-1-tricyclo[3.3.1.03,7]nonanyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 163496843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).