1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid

C13H18F2O6S — CID 146973029

IUPAC1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid
SMILESCC1(O)CC2CC3CC(COC(=O)C(F)(F)S(=O)(=O)O)(C1)C23
InChIInChI=1S/C13H18F2O6S/c1-11(17)3-7-2-8-4-12(5-11,9(7)8)6-21-10(16)13(14,15)22(18,19)20/h7-9,17H,2-6H2,1H3,(H,18,19,20)
InChIKeyAMUQCTQVZWEKGU-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.20
Rot. Bonds4

About 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid (PubChem CID 146973029) has the molecular formula C13H18F2O6S and a molecular weight of 340.34 g/mol. Its IUPAC name is 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid
PubChem CID146973029
Molecular FormulaC13H18F2O6S
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid
SMILESCC1(O)CC2CC3CC(COC(=O)C(F)(F)S(=O)(=O)O)(C1)C23
InChIInChI=1S/C13H18F2O6S/c1-11(17)3-7-2-8-4-12(5-11,9(7)8)6-21-10(16)13(14,15)22(18,19)20/h7-9,17H,2-6H2,1H3,(H,18,19,20)
InChIKeyAMUQCTQVZWEKGU-UHFFFAOYSA-N
XLogP1.20
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
2-[(3,5-dihydroxy-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 87157588
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
1,1-difluoro-2-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 146889970
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1,1-difluoro-2-[[5-(4-methylphenyl)-3-tricyclo[3.2.1.03,6]octanyl]methoxy]-2-oxoethanesulfonic acid
CID 163888019
1,1-difluoro-2-[(6-hydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)methoxy]-2-oxoethanesulfonic acid
CID 163635558
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
1,1-difluoro-2-[[3-(hydroxymethyl)-5-methoxy-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 87157316
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-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid (CID 146973029) is 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid is CC1(O)CC2CC3CC(COC(=O)C(F)(F)S(=O)(=O)O)(C1)C23.
What is the InChIKey of 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid?
The InChIKey is AMUQCTQVZWEKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O6S/c1-11(17)3-7-2-8-4-12(5-11,9(7)8)6-21-10(16)13(14,15)22(18,19)20/h7-9,17H,2-6H2,1H3,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid has a molecular weight of 340.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(7-hydroxy-7-methyl-1-tricyclo[3.3.1.03,9]nonanyl)methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 146973029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).