difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid

C12H18F2O5S — CID 123877041

IUPACdifluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C12H18F2O5S/c13-12(14,20(16,17)18)19-7-10-2-8-1-9(3-10)5-11(15,4-8)6-10/h8-9,15H,1-7H2,(H,16,17,18)
InChIKeyZZNQVXQFZYJUNM-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.77
Rot. Bonds4

About difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid

difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid (PubChem CID 123877041) has the molecular formula C12H18F2O5S and a molecular weight of 312.33 g/mol. Its IUPAC name is difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid.

Molecular Properties

Compound Namedifluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
PubChem CID123877041
Molecular FormulaC12H18F2O5S
Molecular Weight312.33 g/mol
Exact Mass312.08
IUPAC Namedifluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C12H18F2O5S/c13-12(14,20(16,17)18)19-7-10-2-8-1-9(3-10)5-11(15,4-8)6-10/h8-9,15H,1-7H2,(H,16,17,18)
InChIKeyZZNQVXQFZYJUNM-UHFFFAOYSA-N
XLogP1.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid?
The IUPAC name of difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid (CID 123877041) is difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid.
What is the SMILES notation for difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid?
The canonical SMILES for difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid is O=S(=O)(O)C(F)(F)OCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid?
The InChIKey is ZZNQVXQFZYJUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O5S/c13-12(14,20(16,17)18)19-7-10-2-8-1-9(3-10)5-11(15,4-8)6-10/h8-9,15H,1-7H2,(H,16,17,18).
What are the key properties of difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid?
difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid has a molecular weight of 312.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid is sourced from PubChem (CID 123877041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).