5-ethyl-5-methylcyclononane-1-sulfonic acid

C12H24O3S — CID 91542049

IUPAC5-ethyl-5-methylcyclononane-1-sulfonic acid
SMILESCCC1(C)CCCCC(S(=O)(=O)O)CCC1
InChIInChI=1S/C12H24O3S/c1-3-12(2)9-5-4-7-11(8-6-10-12)16(13,14)15/h11H,3-10H2,1-2H3,(H,13,14,15)
InChIKeyJKZJEWSXZFBVRD-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.40
Rot. Bonds2

About 5-ethyl-5-methylcyclononane-1-sulfonic acid

5-ethyl-5-methylcyclononane-1-sulfonic acid (PubChem CID 91542049) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 5-ethyl-5-methylcyclononane-1-sulfonic acid.

Molecular Properties

Compound Name5-ethyl-5-methylcyclononane-1-sulfonic acid
PubChem CID91542049
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name5-ethyl-5-methylcyclononane-1-sulfonic acid
SMILESCCC1(C)CCCCC(S(=O)(=O)O)CCC1
InChIInChI=1S/C12H24O3S/c1-3-12(2)9-5-4-7-11(8-6-10-12)16(13,14)15/h11H,3-10H2,1-2H3,(H,13,14,15)
InChIKeyJKZJEWSXZFBVRD-UHFFFAOYSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
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 5-ethyl-5-methylcyclononane-1-sulfonic acid?
The IUPAC name of 5-ethyl-5-methylcyclononane-1-sulfonic acid (CID 91542049) is 5-ethyl-5-methylcyclononane-1-sulfonic acid.
What is the SMILES notation for 5-ethyl-5-methylcyclononane-1-sulfonic acid?
The canonical SMILES for 5-ethyl-5-methylcyclononane-1-sulfonic acid is CCC1(C)CCCCC(S(=O)(=O)O)CCC1.
What is the InChIKey of 5-ethyl-5-methylcyclononane-1-sulfonic acid?
The InChIKey is JKZJEWSXZFBVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-3-12(2)9-5-4-7-11(8-6-10-12)16(13,14)15/h11H,3-10H2,1-2H3,(H,13,14,15).
What are the key properties of 5-ethyl-5-methylcyclononane-1-sulfonic acid?
5-ethyl-5-methylcyclononane-1-sulfonic acid has a molecular weight of 248.39 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 5-ethyl-5-methylcyclononane-1-sulfonic acid is sourced from PubChem (CID 91542049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).