5-(1-adamantyl)pentane-2-sulfonic acid

C15H26O3S — CID 58052818

IUPAC5-(1-adamantyl)pentane-2-sulfonic acid
SMILESCC(CCCC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C15H26O3S/c1-11(19(16,17)18)3-2-4-15-8-12-5-13(9-15)7-14(6-12)10-15/h11-14H,2-10H2,1H3,(H,16,17,18)
InChIKeyLNMWFIYDRSEDRZ-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.65
Rot. Bonds5

About 5-(1-adamantyl)pentane-2-sulfonic acid

5-(1-adamantyl)pentane-2-sulfonic acid (PubChem CID 58052818) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is 5-(1-adamantyl)pentane-2-sulfonic acid.

Molecular Properties

Compound Name5-(1-adamantyl)pentane-2-sulfonic acid
PubChem CID58052818
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name5-(1-adamantyl)pentane-2-sulfonic acid
SMILESCC(CCCC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O
InChIInChI=1S/C15H26O3S/c1-11(19(16,17)18)3-2-4-15-8-12-5-13(9-15)7-14(6-12)10-15/h11-14H,2-10H2,1H3,(H,16,17,18)
InChIKeyLNMWFIYDRSEDRZ-UHFFFAOYSA-N
XLogP3.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.65
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 5-(1-adamantyl)pentane-2-sulfonic acid?
The IUPAC name of 5-(1-adamantyl)pentane-2-sulfonic acid (CID 58052818) is 5-(1-adamantyl)pentane-2-sulfonic acid.
What is the SMILES notation for 5-(1-adamantyl)pentane-2-sulfonic acid?
The canonical SMILES for 5-(1-adamantyl)pentane-2-sulfonic acid is CC(CCCC12CC3CC(CC(C3)C1)C2)S(=O)(=O)O.
What is the InChIKey of 5-(1-adamantyl)pentane-2-sulfonic acid?
The InChIKey is LNMWFIYDRSEDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3S/c1-11(19(16,17)18)3-2-4-15-8-12-5-13(9-15)7-14(6-12)10-15/h11-14H,2-10H2,1H3,(H,16,17,18).
What are the key properties of 5-(1-adamantyl)pentane-2-sulfonic acid?
5-(1-adamantyl)pentane-2-sulfonic acid has a molecular weight of 286.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)pentane-2-sulfonic acid is sourced from PubChem (CID 58052818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).