[2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate

C24H21NO3S — CID 24777693

IUPAC[2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCc3nc(C#Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C24H21NO3S/c1-18-10-15-21(16-11-18)29(26,27)28-24-9-5-8-23-22(24)17-14-20(25-23)13-12-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-17,24H,5,8-9H2,1H3
InChIKeyISJOXBNZJWUEGH-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.57
Rot. Bonds3

About [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate

[2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate (PubChem CID 24777693) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate
PubChem CID24777693
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Name[2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCc3nc(C#Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C24H21NO3S/c1-18-10-15-21(16-11-18)29(26,27)28-24-9-5-8-23-22(24)17-14-20(25-23)13-12-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-17,24H,5,8-9H2,1H3
InChIKeyISJOXBNZJWUEGH-UHFFFAOYSA-N
XLogP4.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(2-oxocyclopentyl) 4-methylbenzenesulfonate
CID 11817651
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(1S,2R)-2-(2-oxoethyl)-2-(2-phenylethynyl)cycloheptyl] 4-methylbenzenesulfonate
CID 101359427
1,2,3,4-tetrahydronaphthalen-1-yl naphthalene-2-sulfonate
CID 57151417
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl 4-methylbenzenesulfonate
CID 5239141
1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)imidazole
CID 11120834

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate (CID 24777693) is [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCc3nc(C#Cc4ccccc4)ccc32)cc1.
What is the InChIKey of [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate?
The InChIKey is ISJOXBNZJWUEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-18-10-15-21(16-11-18)29(26,27)28-24-9-5-8-23-22(24)17-14-20(25-23)13-12-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-17,24H,5,8-9H2,1H3.
What are the key properties of [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate?
[2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate has a molecular weight of 403.50 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 24777693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).