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

C16H19F5O9S — CID 163958125

IUPAC1,1,3,3,3-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
SMILESC=C(C)C(O)OC1C2CC3C1OC(O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H19F5O9S/c1-4(2)11(22)28-9-6-3-5-7(12(23)29-10(5)9)8(6)13(24)30-14(15(17,18)19)16(20,21)31(25,26)27/h5-12,14,22-23H,1,3H2,2H3,(H,25,26,27)
InChIKeySFEJKJOJKGFWTC-UHFFFAOYSA-N
MW482.38 g/mol
LogP0.82
Rot. Bonds7

About 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

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 (PubChem CID 163958125) has the molecular formula C16H19F5O9S and a molecular weight of 482.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,3,3,3-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
PubChem CID163958125
Molecular FormulaC16H19F5O9S
Molecular Weight482.38 g/mol
Exact Mass482.07
IUPAC Name1,1,3,3,3-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
SMILESC=C(C)C(O)OC1C2CC3C1OC(O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C16H19F5O9S/c1-4(2)11(22)28-9-6-3-5-7(12(23)29-10(5)9)8(6)13(24)30-14(15(17,18)19)16(20,21)31(25,26)27/h5-12,14,22-23H,1,3H2,2H3,(H,25,26,27)
InChIKeySFEJKJOJKGFWTC-UHFFFAOYSA-N
XLogP0.82
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(O)OC1C2CC3C1OC(O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is SFEJKJOJKGFWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O9S/c1-4(2)11(22)28-9-6-3-5-7(12(23)29-10(5)9)8(6)13(24)30-14(15(17,18)19)16(20,21)31(25,26)27/h5-12,14,22-23H,1,3H2,2H3,(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 482.38 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163958125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).