4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane

C19H23NO4S — CID 25140066

IUPAC4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc(OCC23CC(CN2)C3)cc1
InChIInChI=1S/C12H15NO.C7H8O3S/c1-2-4-11(5-3-1)14-9-12-6-10(7-12)8-13-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10,13H,6-9H2;2-5H,1H3,(H,8,9,10)
InChIKeyHPJMOCVEBRIGPN-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.06
Rot. Bonds4

About 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane

4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane (PubChem CID 25140066) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane
PubChem CID25140066
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane
SMILESCc1ccc(S(=O)(=O)O)cc1.c1ccc(OCC23CC(CN2)C3)cc1
InChIInChI=1S/C12H15NO.C7H8O3S/c1-2-4-11(5-3-1)14-9-12-6-10(7-12)8-13-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10,13H,6-9H2;2-5H,1H3,(H,8,9,10)
InChIKeyHPJMOCVEBRIGPN-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane (CID 25140066) is 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane is Cc1ccc(S(=O)(=O)O)cc1.c1ccc(OCC23CC(CN2)C3)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane?
The InChIKey is HPJMOCVEBRIGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C7H8O3S/c1-2-4-11(5-3-1)14-9-12-6-10(7-12)8-13-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10,13H,6-9H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane?
4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane has a molecular weight of 361.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-(phenoxymethyl)-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 25140066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).