6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid

C10H19N3O3S — CID 89469113

IUPAC6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid
SMILESCC1CC(CN=[N+]=[N-])C(S(=O)(=O)O)C(C)C1C
InChIInChI=1S/C10H19N3O3S/c1-6-4-9(5-12-13-11)10(17(14,15)16)8(3)7(6)2/h6-10H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyMPZAUNNBAAUEBK-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.48
Rot. Bonds3

About 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid

6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid (PubChem CID 89469113) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid
PubChem CID89469113
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid
SMILESCC1CC(CN=[N+]=[N-])C(S(=O)(=O)O)C(C)C1C
InChIInChI=1S/C10H19N3O3S/c1-6-4-9(5-12-13-11)10(17(14,15)16)8(3)7(6)2/h6-10H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyMPZAUNNBAAUEBK-UHFFFAOYSA-N
XLogP2.48
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid?
The IUPAC name of 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid (CID 89469113) is 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid.
What is the SMILES notation for 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid?
The canonical SMILES for 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid is CC1CC(CN=[N+]=[N-])C(S(=O)(=O)O)C(C)C1C.
What is the InChIKey of 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid?
The InChIKey is MPZAUNNBAAUEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-6-4-9(5-12-13-11)10(17(14,15)16)8(3)7(6)2/h6-10H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid?
6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid has a molecular weight of 261.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azidomethyl)-2,3,4-trimethylcyclohexane-1-sulfonic acid is sourced from PubChem (CID 89469113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).