[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate

C23H19NO6S2 — CID 135076488

IUPAC[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc3ccccc3c(OS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C23H19NO6S2/c1-16-7-11-19(12-8-16)31(25,26)29-22-15-18-5-3-4-6-21(18)23(24-22)30-32(27,28)20-13-9-17(2)10-14-20/h3-15H,1-2H3
InChIKeyMWDRLWKEKCVJJJ-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.39
Rot. Bonds6

About [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate

[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate (PubChem CID 135076488) has the molecular formula C23H19NO6S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
PubChem CID135076488
Molecular FormulaC23H19NO6S2
Molecular Weight469.54 g/mol
Exact Mass469.07
IUPAC Name[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc3ccccc3c(OS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C23H19NO6S2/c1-16-7-11-19(12-8-16)31(25,26)29-22-15-18-5-3-4-6-21(18)23(24-22)30-32(27,28)20-13-9-17(2)10-14-20/h3-15H,1-2H3
InChIKeyMWDRLWKEKCVJJJ-UHFFFAOYSA-N
XLogP4.39
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-methylsulfanylquinazolin-4-yl) 4-methylbenzenesulfonate
CID 102235428
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 88619400
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate
CID 139241124
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl] 4-methylbenzenesulfonate
CID 101444470
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
CID 10401461
methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
CID 135067691
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate (CID 135076488) is [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc3ccccc3c(OS(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is MWDRLWKEKCVJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S2/c1-16-7-11-19(12-8-16)31(25,26)29-22-15-18-5-3-4-6-21(18)23(24-22)30-32(27,28)20-13-9-17(2)10-14-20/h3-15H,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate?
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 469.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135076488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).