1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid

C22H14ClF2NO4S — CID 121333962

IUPAC1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)O)c(F)cc12
InChIInChI=1S/C22H14ClF2NO4S/c1-30-20-11-15(12-3-2-4-14(24)7-12)18(23)9-17(20)22-16-10-19(25)21(31(27,28)29)8-13(16)5-6-26-22/h2-11H,1H3,(H,27,28,29)
InChIKeyVEGGYSRNQQZDQN-UHFFFAOYSA-N
MW461.87 g/mol
LogP5.76
Rot. Bonds4

About 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid

1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid (PubChem CID 121333962) has the molecular formula C22H14ClF2NO4S and a molecular weight of 461.87 g/mol. Its IUPAC name is 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid.

Molecular Properties

Compound Name1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid
PubChem CID121333962
Molecular FormulaC22H14ClF2NO4S
Molecular Weight461.87 g/mol
Exact Mass461.03
IUPAC Name1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)O)c(F)cc12
InChIInChI=1S/C22H14ClF2NO4S/c1-30-20-11-15(12-3-2-4-14(24)7-12)18(23)9-17(20)22-16-10-19(25)21(31(27,28)29)8-13(16)5-6-26-22/h2-11H,1H3,(H,27,28,29)
InChIKeyVEGGYSRNQQZDQN-UHFFFAOYSA-N
XLogP5.76
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinolin-6-ol
CID 137125914
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide
CID 121333853
11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline
CID 123658453
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid
CID 121333900
4-[5-chloro-4-(3-chloro-4-fluorophenyl)-2-methoxyphenyl]-7-(pyrimidin-2-ylmethylsulfonyl)quinazoline
CID 162042690
5-chloro-3-(3-fluorophenyl)-2-methoxyquinoline
CID 122693573
3-(3-fluorophenyl)-4,5-dimethoxypyridine
CID 174673027
4-(3-fluorophenyl)-3-methoxyaniline
CID 82106976
(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)isoquinoline-6-sulfinate
CID 144758729
1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide
CID 121333925
1-(2,3-dimethoxyphenyl)-6,7-dimethoxyisoquinoline;hydrochloride
CID 3029064
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide
CID 144758797

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid?
The IUPAC name of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid (CID 121333962) is 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid.
What is the SMILES notation for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid?
The canonical SMILES for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid is COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)O)c(F)cc12.
What is the InChIKey of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid?
The InChIKey is VEGGYSRNQQZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2NO4S/c1-30-20-11-15(12-3-2-4-14(24)7-12)18(23)9-17(20)22-16-10-19(25)21(31(27,28)29)8-13(16)5-6-26-22/h2-11H,1H3,(H,27,28,29).
What are the key properties of 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid?
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid has a molecular weight of 461.87 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid is sourced from PubChem (CID 121333962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).