1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid

C12H15F5O6S — CID 89072490

IUPAC1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid
SMILESCC1C2CC(CC2O)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H15F5O6S/c1-4-6-2-5(3-7(6)18)8(4)9(19)23-10(11(13,14)15)12(16,17)24(20,21)22/h4-8,10,18H,2-3H2,1H3,(H,20,21,22)
InChIKeyJJPWUDCKEFRVPO-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.59
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 89072490) has the molecular formula C12H15F5O6S and a molecular weight of 382.30 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid
PubChem CID89072490
Molecular FormulaC12H15F5O6S
Molecular Weight382.30 g/mol
Exact Mass382.05
IUPAC Name1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid
SMILESCC1C2CC(CC2O)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H15F5O6S/c1-4-6-2-5(3-7(6)18)8(4)9(19)23-10(11(13,14)15)12(16,17)24(20,21)22/h4-8,10,18H,2-3H2,1H3,(H,20,21,22)
InChIKeyJJPWUDCKEFRVPO-UHFFFAOYSA-N
XLogP1.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid (CID 89072490) is 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid is CC1C2CC(CC2O)C1C(=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-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is JJPWUDCKEFRVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O6S/c1-4-6-2-5(3-7(6)18)8(4)9(19)23-10(11(13,14)15)12(16,17)24(20,21)22/h4-8,10,18H,2-3H2,1H3,(H,20,21,22).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 382.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 89072490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).