1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid

C21H26F2O5S — CID 59228952

IUPAC1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid
SMILESCc1ccc(CC2CC3C4CC(COC(=O)C(F)(F)S(=O)(=O)O)C(C4)C3C2)cc1
InChIInChI=1S/C21H26F2O5S/c1-12-2-4-13(5-3-12)6-14-7-17-15-9-16(18(10-15)19(17)8-14)11-28-20(24)21(22,23)29(25,26)27/h2-5,14-19H,6-11H2,1H3,(H,25,26,27)
InChIKeyZIVVWVJRFMPCOH-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.86
Rot. Bonds6

About 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 59228952) has the molecular formula C21H26F2O5S and a molecular weight of 428.50 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID59228952
Molecular FormulaC21H26F2O5S
Molecular Weight428.50 g/mol
Exact Mass428.15
IUPAC Name1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid
SMILESCc1ccc(CC2CC3C4CC(COC(=O)C(F)(F)S(=O)(=O)O)C(C4)C3C2)cc1
InChIInChI=1S/C21H26F2O5S/c1-12-2-4-13(5-3-12)6-14-7-17-15-9-16(18(10-15)19(17)8-14)11-28-20(24)21(22,23)29(25,26)27/h2-5,14-19H,6-11H2,1H3,(H,25,26,27)
InChIKeyZIVVWVJRFMPCOH-UHFFFAOYSA-N
XLogP3.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid (CID 59228952) is 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid is Cc1ccc(CC2CC3C4CC(COC(=O)C(F)(F)S(=O)(=O)O)C(C4)C3C2)cc1.
What is the InChIKey of 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is ZIVVWVJRFMPCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O5S/c1-12-2-4-13(5-3-12)6-14-7-17-15-9-16(18(10-15)19(17)8-14)11-28-20(24)21(22,23)29(25,26)27/h2-5,14-19H,6-11H2,1H3,(H,25,26,27).
What are the key properties of 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 428.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 59228952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).