1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid

C18H20F2O5S — CID 163888019

IUPAC1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid
SMILESCc1ccc(C23CC4CC2C(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)cc1
InChIInChI=1S/C18H20F2O5S/c1-11-2-4-13(5-3-11)17-8-12-6-14(17)16(7-12,9-17)10-25-15(21)18(19,20)26(22,23)24/h2-5,12,14H,6-10H2,1H3,(H,22,23,24)
InChIKeyPZCCJSHCAPZDFZ-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.08
Rot. Bonds5

About 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 163888019) has the molecular formula C18H20F2O5S and a molecular weight of 386.42 g/mol. Its IUPAC name is 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID163888019
Molecular FormulaC18H20F2O5S
Molecular Weight386.42 g/mol
Exact Mass386.10
IUPAC Name1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid
SMILESCc1ccc(C23CC4CC2C(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)cc1
InChIInChI=1S/C18H20F2O5S/c1-11-2-4-13(5-3-11)17-8-12-6-14(17)16(7-12,9-17)10-25-15(21)18(19,20)26(22,23)24/h2-5,12,14H,6-10H2,1H3,(H,22,23,24)
InChIKeyPZCCJSHCAPZDFZ-UHFFFAOYSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.08
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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Related Compounds

2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146973029
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
CID 88869779
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146889970
1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid
CID 89099594
1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid
CID 88954565
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 87157316

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid (CID 163888019) is 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid is Cc1ccc(C23CC4CC2C(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C3)cc1.
What is the InChIKey of 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is PZCCJSHCAPZDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2O5S/c1-11-2-4-13(5-3-11)17-8-12-6-14(17)16(7-12,9-17)10-25-15(21)18(19,20)26(22,23)24/h2-5,12,14H,6-10H2,1H3,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 386.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 163888019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).