adamantane-1-sulfonic acid

C10H16O3S — CID 2249322

IUPACadamantane-1-sulfonic acid
SMILESO=S(=O)(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H16O3S/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,11,12,13)
InChIKeyQPHBUJJTFKRYHM-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.84
Rot. Bonds1

About adamantane-1-sulfonic acid

adamantane-1-sulfonic acid (PubChem CID 2249322) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is adamantane-1-sulfonic acid.

Molecular Properties

Compound Nameadamantane-1-sulfonic acid
PubChem CID2249322
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameadamantane-1-sulfonic acid
SMILESO=S(=O)(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H16O3S/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,11,12,13)
InChIKeyQPHBUJJTFKRYHM-UHFFFAOYSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.84
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 adamantane-1-sulfonic acid?
The IUPAC name of adamantane-1-sulfonic acid (CID 2249322) is adamantane-1-sulfonic acid.
What is the SMILES notation for adamantane-1-sulfonic acid?
The canonical SMILES for adamantane-1-sulfonic acid is O=S(=O)(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-sulfonic acid?
The InChIKey is QPHBUJJTFKRYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c11-14(12,13)10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2,(H,11,12,13).
What are the key properties of adamantane-1-sulfonic acid?
adamantane-1-sulfonic acid has a molecular weight of 216.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-sulfonic acid is sourced from PubChem (CID 2249322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).