1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid

C14H22F2O6S — CID 88910465

IUPAC1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid
SMILESCOC12CC3CC(O)(CC(C1)C3COCC(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C14H22F2O6S/c1-21-13-4-9-2-12(17,7-13)3-10(5-13)11(9)6-22-8-14(15,16)23(18,19)20/h9-11,17H,2-8H2,1H3,(H,18,19,20)
InChIKeyJLHKPNKYSCBZGC-UHFFFAOYSA-N
MW356.39 g/mol
LogP1.44
Rot. Bonds6

About 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid

1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid (PubChem CID 88910465) has the molecular formula C14H22F2O6S and a molecular weight of 356.39 g/mol. Its IUPAC name is 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid
PubChem CID88910465
Molecular FormulaC14H22F2O6S
Molecular Weight356.39 g/mol
Exact Mass356.11
IUPAC Name1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid
SMILESCOC12CC3CC(O)(CC(C1)C3COCC(F)(F)S(=O)(=O)O)C2
InChIInChI=1S/C14H22F2O6S/c1-21-13-4-9-2-12(17,7-13)3-10(5-13)11(9)6-22-8-14(15,16)23(18,19)20/h9-11,17H,2-8H2,1H3,(H,18,19,20)
InChIKeyJLHKPNKYSCBZGC-UHFFFAOYSA-N
XLogP1.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.44
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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Related Compounds

2-[(6-ethyl-6-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
CID 88570268
6-(methoxymethyl)adamantane-1,3-diol
CID 70849397
2-[(4-ethyl-4-hydroxy-2-adamantyl)methoxy]-1,1-difluoroethanesulfonic acid
CID 88968493
2-[2-[(3-acetyloxy-1-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1-difluoroethanesulfonic acid
CID 118231693
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
CID 129070340
1,1-difluoro-2-[2-(2-hydroxy-2-methyloxan-4-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 118231702
2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid
CID 88851004
1,1-difluoro-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethanesulfonic acid
CID 121354726
2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89418738
1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(5-hydroxyadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(5-hydroxy-2-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-oxoadamantane-2-carbonyl)oxyethanesulfonic acid;1,1-difluoro-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonic acid;1,1-difluoro-2-[(4-oxo-2-adamantyl)methoxy]ethanesulfonic acid
CID 157461039
difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
CID 123877041
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-1-carbonyloxy)ethanesulfonic acid
CID 162575422

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid (CID 88910465) is 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid is COC12CC3CC(O)(CC(C1)C3COCC(F)(F)S(=O)(=O)O)C2.
What is the InChIKey of 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid?
The InChIKey is JLHKPNKYSCBZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O6S/c1-21-13-4-9-2-12(17,7-13)3-10(5-13)11(9)6-22-8-14(15,16)23(18,19)20/h9-11,17H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid?
1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid has a molecular weight of 356.39 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(5-hydroxy-7-methoxy-2-adamantyl)methoxy]ethanesulfonic acid is sourced from PubChem (CID 88910465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).