2-(1-adamantylmethoxy)benzenesulfonic acid

C17H22O4S — CID 87413241

IUPAC2-(1-adamantylmethoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22O4S/c18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2,(H,18,19,20)
InChIKeyCSKSKGTWHVWLKC-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.53
Rot. Bonds4

About 2-(1-adamantylmethoxy)benzenesulfonic acid

2-(1-adamantylmethoxy)benzenesulfonic acid (PubChem CID 87413241) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)benzenesulfonic acid
PubChem CID87413241
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name2-(1-adamantylmethoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22O4S/c18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2,(H,18,19,20)
InChIKeyCSKSKGTWHVWLKC-UHFFFAOYSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-adamantylmethoxy)benzenesulfonic acid?
The IUPAC name of 2-(1-adamantylmethoxy)benzenesulfonic acid (CID 87413241) is 2-(1-adamantylmethoxy)benzenesulfonic acid.
What is the SMILES notation for 2-(1-adamantylmethoxy)benzenesulfonic acid?
The canonical SMILES for 2-(1-adamantylmethoxy)benzenesulfonic acid is O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylmethoxy)benzenesulfonic acid?
The InChIKey is CSKSKGTWHVWLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2,(H,18,19,20).
What are the key properties of 2-(1-adamantylmethoxy)benzenesulfonic acid?
2-(1-adamantylmethoxy)benzenesulfonic acid has a molecular weight of 322.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)benzenesulfonic acid is sourced from PubChem (CID 87413241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).