(2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate

C19H21NO3S — CID 2848586

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate
SMILESCC1=CC(C)(C)Nc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C19H21NO3S/c1-13-5-8-16(9-6-13)24(21,22)23-15-7-10-18-17(11-15)14(2)12-19(3,4)20-18/h5-12,20H,1-4H3
InChIKeyYJIJTUKSVKZHOY-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.37
Rot. Bonds3

About (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate

(2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate (PubChem CID 2848586) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate
PubChem CID2848586
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate
SMILESCC1=CC(C)(C)Nc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C19H21NO3S/c1-13-5-8-16(9-6-13)24(21,22)23-15-7-10-18-17(11-15)14(2)12-19(3,4)20-18/h5-12,20H,1-4H3
InChIKeyYJIJTUKSVKZHOY-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
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 (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate (CID 2848586) is (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate is CC1=CC(C)(C)Nc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate?
The InChIKey is YJIJTUKSVKZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-5-8-16(9-6-13)24(21,22)23-15-7-10-18-17(11-15)14(2)12-19(3,4)20-18/h5-12,20H,1-4H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2848586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).