1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid

C13H18F4O6S — CID 139393154

IUPAC1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid
SMILESCC1(O)CC2CCCC(OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C13H18F4O6S/c1-10(19)5-8-3-2-4-11(6-8,7-10)23-9(18)12(14,13(15,16)17)24(20,21)22/h8,19H,2-7H2,1H3,(H,20,21,22)
InChIKeyQQEYQHALVIGCHO-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.12
Rot. Bonds3

About 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid

1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid (PubChem CID 139393154) has the molecular formula C13H18F4O6S and a molecular weight of 378.34 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid
PubChem CID139393154
Molecular FormulaC13H18F4O6S
Molecular Weight378.34 g/mol
Exact Mass378.08
IUPAC Name1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid
SMILESCC1(O)CC2CCCC(OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)(C2)C1
InChIInChI=1S/C13H18F4O6S/c1-10(19)5-8-3-2-4-11(6-8,7-10)23-9(18)12(14,13(15,16)17)24(20,21)22/h8,19H,2-7H2,1H3,(H,20,21,22)
InChIKeyQQEYQHALVIGCHO-UHFFFAOYSA-N
XLogP2.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.12
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

1,1-difluoro-2-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-2-oxoethanesulfonic acid
CID 134384353
3-(1-adamantyloxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89040622
[3-(hydroxymethyl)-3-methyl-1-bicyclo[3.3.1]nonanyl] 2-iodo-2-methylbutanoate
CID 163432299
3-hydroxy-3-methylbicyclo[3.3.1]nonane-1-carboxylic acid
CID 130311004
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1,1,1,2-tetrafluoro-3-oxo-3-[4-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxypropane-2-sulfonic acid
CID 118265112
3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89322155
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
2-[[3-[4,4-bis[(3-hydroxy-7-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]cyclohexyl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 166934930
1-bicyclo[3.3.2]decanyl acetate
CID 14119621
2-[[3-[5-(adamantane-1-carbonyloxymethyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxan-2-yl]-1-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 130410005
1-adamantyl 2,2-difluoro-2-[1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]oxysulfonylacetate
CID 123328800

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid?
The IUPAC name of 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid (CID 139393154) is 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid is CC1(O)CC2CCCC(OC(=O)C(F)(C(F)(F)F)S(=O)(=O)O)(C2)C1.
What is the InChIKey of 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid?
The InChIKey is QQEYQHALVIGCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4O6S/c1-10(19)5-8-3-2-4-11(6-8,7-10)23-9(18)12(14,13(15,16)17)24(20,21)22/h8,19H,2-7H2,1H3,(H,20,21,22).
What are the key properties of 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid?
1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid has a molecular weight of 378.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-3-[(3-hydroxy-3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]-3-oxopropane-2-sulfonic acid is sourced from PubChem (CID 139393154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).