4-(1-adamantyl)benzenesulfonic acid

C16H20O3S — CID 58030638

IUPAC4-(1-adamantyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H20O3S/c17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,17,18,19)
InChIKeyKBYHKXNJTDFFTL-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.40
Rot. Bonds2

About 4-(1-adamantyl)benzenesulfonic acid

4-(1-adamantyl)benzenesulfonic acid (PubChem CID 58030638) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-(1-adamantyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1-adamantyl)benzenesulfonic acid
PubChem CID58030638
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name4-(1-adamantyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C16H20O3S/c17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,17,18,19)
InChIKeyKBYHKXNJTDFFTL-UHFFFAOYSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.40
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 4-(1-adamantyl)benzenesulfonic acid?
The IUPAC name of 4-(1-adamantyl)benzenesulfonic acid (CID 58030638) is 4-(1-adamantyl)benzenesulfonic acid.
What is the SMILES notation for 4-(1-adamantyl)benzenesulfonic acid?
The canonical SMILES for 4-(1-adamantyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(1-adamantyl)benzenesulfonic acid?
The InChIKey is KBYHKXNJTDFFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,17,18,19).
What are the key properties of 4-(1-adamantyl)benzenesulfonic acid?
4-(1-adamantyl)benzenesulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)benzenesulfonic acid is sourced from PubChem (CID 58030638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).