(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate

C16H23NO3S — CID 2802923

IUPAC(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CCCC2CN(C)C3)cc1
InChIInChI=1S/C16H23NO3S/c1-12-6-8-15(9-7-12)21(18,19)20-16-13-4-3-5-14(16)11-17(2)10-13/h6-9,13-14,16H,3-5,10-11H2,1-2H3
InChIKeyKZGWPLYZDLVJOJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.43
Rot. Bonds3

About (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate

(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate (PubChem CID 2802923) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate
PubChem CID2802923
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CCCC2CN(C)C3)cc1
InChIInChI=1S/C16H23NO3S/c1-12-6-8-15(9-7-12)21(18,19)20-16-13-4-3-5-14(16)11-17(2)10-13/h6-9,13-14,16H,3-5,10-11H2,1-2H3
InChIKeyKZGWPLYZDLVJOJ-UHFFFAOYSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate (CID 2802923) is (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CCCC2CN(C)C3)cc1.
What is the InChIKey of (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate?
The InChIKey is KZGWPLYZDLVJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-6-8-15(9-7-12)21(18,19)20-16-13-4-3-5-14(16)11-17(2)10-13/h6-9,13-14,16H,3-5,10-11H2,1-2H3.
What are the key properties of (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate?
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate has a molecular weight of 309.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2802923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).