1-adamantylmethanesulfonic acid

C11H18O3S — CID 88865238

IUPAC1-adamantylmethanesulfonic acid
SMILESO=S(=O)(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18O3S/c12-15(13,14)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,12,13,14)
InChIKeyIAILYNOUIBFXAN-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.09
Rot. Bonds2

About 1-adamantylmethanesulfonic acid

1-adamantylmethanesulfonic acid (PubChem CID 88865238) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-adamantylmethanesulfonic acid.

Molecular Properties

Compound Name1-adamantylmethanesulfonic acid
PubChem CID88865238
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name1-adamantylmethanesulfonic acid
SMILESO=S(=O)(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18O3S/c12-15(13,14)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,12,13,14)
InChIKeyIAILYNOUIBFXAN-UHFFFAOYSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-adamantylmethanesulfonic acid?
The IUPAC name of 1-adamantylmethanesulfonic acid (CID 88865238) is 1-adamantylmethanesulfonic acid.
What is the SMILES notation for 1-adamantylmethanesulfonic acid?
The canonical SMILES for 1-adamantylmethanesulfonic acid is O=S(=O)(O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethanesulfonic acid?
The InChIKey is IAILYNOUIBFXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c12-15(13,14)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,12,13,14).
What are the key properties of 1-adamantylmethanesulfonic acid?
1-adamantylmethanesulfonic acid has a molecular weight of 230.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethanesulfonic acid is sourced from PubChem (CID 88865238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).