2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid

C15H24F2O5S — CID 88570268

IUPAC2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
SMILESCCC1(O)C2CC3CC1CC(C2)C3COCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H24F2O5S/c1-2-14(18)11-3-9-4-12(14)6-10(5-11)13(9)7-22-8-15(16,17)23(19,20)21/h9-13,18H,2-8H2,1H3,(H,19,20,21)
InChIKeyXIRKUVMOVOEKBZ-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.31
Rot. Bonds6

About 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid

2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid (PubChem CID 88570268) has the molecular formula C15H24F2O5S and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
PubChem CID88570268
Molecular FormulaC15H24F2O5S
Molecular Weight354.42 g/mol
Exact Mass354.13
IUPAC Name2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
SMILESCCC1(O)C2CC3CC1CC(C2)C3COCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H24F2O5S/c1-2-14(18)11-3-9-4-12(14)6-10(5-11)13(9)7-22-8-15(16,17)23(19,20)21/h9-13,18H,2-8H2,1H3,(H,19,20,21)
InChIKeyXIRKUVMOVOEKBZ-UHFFFAOYSA-N
XLogP2.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.31
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 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid (CID 88570268) is 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid is CCC1(O)C2CC3CC1CC(C2)C3COCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is XIRKUVMOVOEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O5S/c1-2-14(18)11-3-9-4-12(14)6-10(5-11)13(9)7-22-8-15(16,17)23(19,20)21/h9-13,18H,2-8H2,1H3,(H,19,20,21).
What are the key properties of 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid?
2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 354.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 88570268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).