(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate

C22H10BrClF5NO3S — CID 144758729

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate
SMILESCOc1cc(Br)c(Cl)cc1-c1nccc2cc(S(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc12
InChIInChI=1S/C22H10BrClF5NO3S/c1-32-15-8-13(23)14(24)7-12(15)21-11-3-2-10(6-9(11)4-5-30-21)34(31)33-22-19(28)17(26)16(25)18(27)20(22)29/h2-8H,1H3
InChIKeyIBYJJJHQRDFVEB-UHFFFAOYSA-N
MW578.74 g/mol
LogP7.12
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate

(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate (PubChem CID 144758729) has the molecular formula C22H10BrClF5NO3S and a molecular weight of 578.74 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate
PubChem CID144758729
Molecular FormulaC22H10BrClF5NO3S
Molecular Weight578.74 g/mol
Exact Mass576.92
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate
SMILESCOc1cc(Br)c(Cl)cc1-c1nccc2cc(S(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc12
InChIInChI=1S/C22H10BrClF5NO3S/c1-32-15-8-13(23)14(24)7-12(15)21-11-3-2-10(6-9(11)4-5-30-21)34(31)33-22-19(28)17(26)16(25)18(27)20(22)29/h2-8H,1H3
InChIKeyIBYJJJHQRDFVEB-UHFFFAOYSA-N
XLogP7.12
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline
CID 121333873
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinolin-6-ol
CID 137125914
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid
CID 121333962
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide
CID 121333853
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide
CID 144758688
7-bromo-6-methoxy-1-methylisoquinoline
CID 84707562
11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline
CID 123658453
1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline
CID 54476721
1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
CID 144758691
6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane
CID 144758865
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide
CID 71263531

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate (CID 144758729) is (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate is COc1cc(Br)c(Cl)cc1-c1nccc2cc(S(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc12.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate?
The InChIKey is IBYJJJHQRDFVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10BrClF5NO3S/c1-32-15-8-13(23)14(24)7-12(15)21-11-3-2-10(6-9(11)4-5-30-21)34(31)33-22-19(28)17(26)16(25)18(27)20(22)29/h2-8H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate?
(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate has a molecular weight of 578.74 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate is sourced from PubChem (CID 144758729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).