1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid

C14H16F6O6S — CID 87141687

IUPAC1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid
SMILESO=C(OC1C2CC3CC(C2)CC1(O)C3)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C14H16F6O6S/c15-13(16,17)12(14(18,19)20,27(23,24)25)10(21)26-9-8-2-6-1-7(3-8)5-11(9,22)4-6/h6-9,22H,1-5H2,(H,23,24,25)
InChIKeySBXBXFZAYBJHIZ-UHFFFAOYSA-N
MW426.33 g/mol
LogP2.22
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid (PubChem CID 87141687) has the molecular formula C14H16F6O6S and a molecular weight of 426.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid
PubChem CID87141687
Molecular FormulaC14H16F6O6S
Molecular Weight426.33 g/mol
Exact Mass426.06
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid
SMILESO=C(OC1C2CC3CC(C2)CC1(O)C3)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C14H16F6O6S/c15-13(16,17)12(14(18,19)20,27(23,24)25)10(21)26-9-8-2-6-1-7(3-8)5-11(9,22)4-6/h6-9,22H,1-5H2,(H,23,24,25)
InChIKeySBXBXFZAYBJHIZ-UHFFFAOYSA-N
XLogP2.22
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 52.22
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 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid (CID 87141687) is 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid is O=C(OC1C2CC3CC(C2)CC1(O)C3)C(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid?
The InChIKey is SBXBXFZAYBJHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O6S/c15-13(16,17)12(14(18,19)20,27(23,24)25)10(21)26-9-8-2-6-1-7(3-8)5-11(9,22)4-6/h6-9,22H,1-5H2,(H,23,24,25).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid has a molecular weight of 426.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid is sourced from PubChem (CID 87141687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).