[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate

C23H19NO5S — CID 102229164

IUPAC[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(-c2ncc3ccccc3c2OS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19NO5S/c1-27-18-9-7-16(8-10-18)22-23(21-6-4-3-5-17(21)15-24-22)29-30(25,26)20-13-11-19(28-2)12-14-20/h3-15H,1-2H3
InChIKeyRSDFDJSCTCSXKQ-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.69
Rot. Bonds6

About [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate

[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate (PubChem CID 102229164) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate
PubChem CID102229164
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(-c2ncc3ccccc3c2OS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19NO5S/c1-27-18-9-7-16(8-10-18)22-23(21-6-4-3-5-17(21)15-24-22)29-30(25,26)20-13-11-19(28-2)12-14-20/h3-15H,1-2H3
InChIKeyRSDFDJSCTCSXKQ-UHFFFAOYSA-N
XLogP4.69
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-4-(4-methylphenyl)isoquinoline
CID 122403203
[4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate
CID 159841173
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
phenanthridin-2-yl methanesulfonate
CID 154457207
3,4-bis(3-methoxyphenyl)isoquinoline
CID 177415076
2,3-bis(4-methoxyphenyl)pyrazino[2,3-f][1,10]phenanthroline
CID 21304154
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
4-[(E)-2-(benzenesulfonyl)ethenyl]-3-(2-methoxyphenyl)isoquinoline
CID 12035442
3-(4-methoxyphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine
CID 59081570
4-methoxy-N-(2-phenyl-3-pyridinyl)benzenesulfonamide
CID 154631921
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate (CID 102229164) is [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate is COc1ccc(-c2ncc3ccccc3c2OS(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate?
The InChIKey is RSDFDJSCTCSXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S/c1-27-18-9-7-16(8-10-18)22-23(21-6-4-3-5-17(21)15-24-22)29-30(25,26)20-13-11-19(28-2)12-14-20/h3-15H,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate?
[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate has a molecular weight of 421.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 102229164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).