3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid

C9H19NO3S — CID 87095521

IUPAC3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
SMILESCC1CC(S(=O)(=O)O)CC(CN)C1C
InChIInChI=1S/C9H19NO3S/c1-6-3-9(14(11,12)13)4-8(5-10)7(6)2/h6-9H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyCXPXWTWXRCFVAM-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.88
Rot. Bonds2

About 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid

3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid (PubChem CID 87095521) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
PubChem CID87095521
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid
SMILESCC1CC(S(=O)(=O)O)CC(CN)C1C
InChIInChI=1S/C9H19NO3S/c1-6-3-9(14(11,12)13)4-8(5-10)7(6)2/h6-9H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyCXPXWTWXRCFVAM-UHFFFAOYSA-N
XLogP0.88
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
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 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid?
The IUPAC name of 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid (CID 87095521) is 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid.
What is the SMILES notation for 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid?
The canonical SMILES for 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid is CC1CC(S(=O)(=O)O)CC(CN)C1C.
What is the InChIKey of 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid?
The InChIKey is CXPXWTWXRCFVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-6-3-9(14(11,12)13)4-8(5-10)7(6)2/h6-9H,3-5,10H2,1-2H3,(H,11,12,13).
What are the key properties of 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid?
3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,5-dimethylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 87095521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).