[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate

C19H19NO4S — CID 87729422

IUPAC[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
SMILESCCC(O)c1nc2ccccc2cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO4S/c1-3-17(21)19-18(12-14-6-4-5-7-16(14)20-19)24-25(22,23)15-10-8-13(2)9-11-15/h4-12,17,21H,3H2,1-2H3
InChIKeyACJDIURMOYXKGE-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.75
Rot. Bonds5

About [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate

[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate (PubChem CID 87729422) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
PubChem CID87729422
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
SMILESCCC(O)c1nc2ccccc2cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO4S/c1-3-17(21)19-18(12-14-6-4-5-7-16(14)20-19)24-25(22,23)15-10-8-13(2)9-11-15/h4-12,17,21H,3H2,1-2H3
InChIKeyACJDIURMOYXKGE-UHFFFAOYSA-N
XLogP3.75
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 4863825
[1-[1-[(2-methylpropan-2-yl)oxy]indol-2-yl]acridin-4-yl] 4-methylbenzenesulfonate
CID 154562254
[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449287
2-(3-methylquinolin-2-yl)pentan-3-ol
CID 63562501
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate (CID 87729422) is [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate is CCC(O)c1nc2ccccc2cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ACJDIURMOYXKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-3-17(21)19-18(12-14-6-4-5-7-16(14)20-19)24-25(22,23)15-10-8-13(2)9-11-15/h4-12,17,21H,3H2,1-2H3.
What are the key properties of [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate?
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 357.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87729422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).