1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid

C13H18F2O5S — CID 163727198

IUPAC1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid
SMILESCC1CC2CC23CC3(CCOC(=O)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C13H18F2O5S/c1-8-4-9-6-12(9)7-11(12,5-8)2-3-20-10(16)13(14,15)21(17,18)19/h8-9H,2-7H2,1H3,(H,17,18,19)
InChIKeyKWPJQHABTONSOF-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.23
Rot. Bonds5

About 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid (PubChem CID 163727198) has the molecular formula C13H18F2O5S and a molecular weight of 324.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid
PubChem CID163727198
Molecular FormulaC13H18F2O5S
Molecular Weight324.35 g/mol
Exact Mass324.08
IUPAC Name1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid
SMILESCC1CC2CC23CC3(CCOC(=O)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C13H18F2O5S/c1-8-4-9-6-12(9)7-11(12,5-8)2-3-20-10(16)13(14,15)21(17,18)19/h8-9H,2-7H2,1H3,(H,17,18,19)
InChIKeyKWPJQHABTONSOF-UHFFFAOYSA-N
XLogP2.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.23
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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146889970
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146973029
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 89037170
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
1,1-difluoro-2-oxo-2-[(2,3,6,6-tetramethyl-3-bicyclo[3.1.1]heptanyl)oxy]ethanesulfonic acid
CID 88967983
1,1-difluoro-2-[2-(5-methyl-4,5-dihydroimidazole-1-carbonyl)oxyethoxy]-2-oxoethanesulfonic acid
CID 163418900

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid (CID 163727198) is 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid is CC1CC2CC23CC3(CCOC(=O)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid?
The InChIKey is KWPJQHABTONSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O5S/c1-8-4-9-6-12(9)7-11(12,5-8)2-3-20-10(16)13(14,15)21(17,18)19/h8-9H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid has a molecular weight of 324.35 g/mol, XLogP of 2.23, 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-[2-(5-methyl-3-tricyclo[5.1.0.01,3]octanyl)ethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 163727198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).