4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C13H16F4O8S — CID 170141652

IUPAC4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1C2CC3C(OC(O)C31)C2O
InChIInChI=1S/C13H16F4O8S/c14-12(15,13(16,17)26(21,22)23)1-2-24-10(19)6-4-3-5-7(6)11(20)25-9(5)8(4)18/h4-9,11,18,20H,1-3H2,(H,21,22,23)
InChIKeyXRMPRPZUZKEXNH-UHFFFAOYSA-N
MW408.32 g/mol
LogP-0.00
Rot. Bonds6

About 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 170141652) has the molecular formula C13H16F4O8S and a molecular weight of 408.32 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID170141652
Molecular FormulaC13H16F4O8S
Molecular Weight408.32 g/mol
Exact Mass408.05
IUPAC Name4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1C2CC3C(OC(O)C31)C2O
InChIInChI=1S/C13H16F4O8S/c14-12(15,13(16,17)26(21,22)23)1-2-24-10(19)6-4-3-5-7(6)11(20)25-9(5)8(4)18/h4-9,11,18,20H,1-3H2,(H,21,22,23)
InChIKeyXRMPRPZUZKEXNH-UHFFFAOYSA-N
XLogP-0.00
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59623058
1,1,2,2-tetrafluoro-4-(7-thiabicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 162504044
4-(2-benzoyloxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 156681656
1,1,2-trifluoro-4-(2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfonic acid
CID 164728352
4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 156681674
1,1,3,3,3-pentafluoro-2-[5-hydroxy-2-(1-hydroxy-2-methylprop-2-enoxy)-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 163958125
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid
CID 171598027
5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
CID 176875263
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522
1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid
CID 176879483
1,1,2,2-tetrafluoro-4-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxybutane-1-sulfonic acid
CID 162504091

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 170141652) is 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1C2CC3C(OC(O)C31)C2O.
What is the InChIKey of 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is XRMPRPZUZKEXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O8S/c14-12(15,13(16,17)26(21,22)23)1-2-24-10(19)6-4-3-5-7(6)11(20)25-9(5)8(4)18/h4-9,11,18,20H,1-3H2,(H,21,22,23).
What are the key properties of 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 408.32 g/mol, XLogP of -0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 170141652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).