quinolin-2-yl 4-methylbenzenesulfonate

C16H13NO3S — CID 12567107

IUPACquinolin-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3n2)cc1
InChIInChI=1S/C16H13NO3S/c1-12-6-9-14(10-7-12)21(18,19)20-16-11-8-13-4-2-3-5-15(13)17-16/h2-11H,1H3
InChIKeySPOZGFAMHULKHC-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.31
Rot. Bonds3

About quinolin-2-yl 4-methylbenzenesulfonate

quinolin-2-yl 4-methylbenzenesulfonate (PubChem CID 12567107) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is quinolin-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namequinolin-2-yl 4-methylbenzenesulfonate
PubChem CID12567107
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Namequinolin-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3n2)cc1
InChIInChI=1S/C16H13NO3S/c1-12-6-9-14(10-7-12)21(18,19)20-16-11-8-13-4-2-3-5-15(13)17-16/h2-11H,1H3
InChIKeySPOZGFAMHULKHC-UHFFFAOYSA-N
XLogP3.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetrahydroacridin-9-yl 4-methoxybenzenesulfonate
CID 23729778
Quinolin-8-yl 4-methylbenzene-1-sulfonate
CID 461361
(2-Phenylquinolin-4-yl) 4-methylbenzenesulfonate
CID 363320
(2-Phenylquinolin-4-yl) methanesulfonate
CID 14954068
Toluene-4-sulfonic acid 3-(6-methyl-pyridin-2-ylethynyl)-phenyl ester
CID 44392385
Quinolin-8-yl 4-propylbenzenesulfonate
CID 51557368
(2-Methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate
CID 171353235
2-Methyl-8-quinolyl 4-fluorobenzenesulfonate
CID 3114945
2-(Trifluoromethylsulfonyloxy)quinoline
CID 11196667
2-Methylquinolin-4-yl trifluoromethanesulfonate
CID 14657657
Phenanthridin-6-yl trifluoromethanesulfonate
CID 58159739
2-Methyl-8-quinolinyl benzenesulfonate
CID 1612658

Frequently Asked Questions

What is the IUPAC name of quinolin-2-yl 4-methylbenzenesulfonate?
The IUPAC name of quinolin-2-yl 4-methylbenzenesulfonate (CID 12567107) is quinolin-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for quinolin-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for quinolin-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3n2)cc1.
What is the InChIKey of quinolin-2-yl 4-methylbenzenesulfonate?
The InChIKey is SPOZGFAMHULKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-12-6-9-14(10-7-12)21(18,19)20-16-11-8-13-4-2-3-5-15(13)17-16/h2-11H,1H3.
What are the key properties of quinolin-2-yl 4-methylbenzenesulfonate?
quinolin-2-yl 4-methylbenzenesulfonate has a molecular weight of 299.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 12567107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).