4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

C19H30BNO5S — CID 91825790

IUPAC4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
SMILESCN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H22BNO2.C7H8O3S/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h6H,7-9H2,1-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyACTARZHYGKXUPP-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.12
Rot. Bonds2

About 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine

4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (PubChem CID 91825790) has the molecular formula C19H30BNO5S and a molecular weight of 395.33 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
PubChem CID91825790
Molecular FormulaC19H30BNO5S
Molecular Weight395.33 g/mol
Exact Mass395.19
IUPAC Name4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
SMILESCN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H22BNO2.C7H8O3S/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h6H,7-9H2,1-5H3;2-5H,1H3,(H,8,9,10)
InChIKeyACTARZHYGKXUPP-UHFFFAOYSA-N
XLogP3.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine (CID 91825790) is 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
The InChIKey is ACTARZHYGKXUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO2.C7H8O3S/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h6H,7-9H2,1-5H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine?
4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 395.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 91825790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).