8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C22H17BrFNO6S — CID 66879081

IUPAC8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2c(Br)ccc(O)c2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H17BrFNO6S/c23-18-9-10-19(26)17-11-12-25(21(20(17)18)22(27)28)32(29,30)16-7-5-15(6-8-16)31-14-3-1-13(24)2-4-14/h1-10,21,26H,11-12H2,(H,27,28)
InChIKeyIIBGSJRJRAZMNF-UHFFFAOYSA-N
MW522.35 g/mol
LogP4.46
Rot. Bonds5

About 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 66879081) has the molecular formula C22H17BrFNO6S and a molecular weight of 522.35 g/mol. Its IUPAC name is 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID66879081
Molecular FormulaC22H17BrFNO6S
Molecular Weight522.35 g/mol
Exact Mass520.99
IUPAC Name8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2c(Br)ccc(O)c2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H17BrFNO6S/c23-18-9-10-19(26)17-11-12-25(21(20(17)18)22(27)28)32(29,30)16-7-5-15(6-8-16)31-14-3-1-13(24)2-4-14/h1-10,21,26H,11-12H2,(H,27,28)
InChIKeyIIBGSJRJRAZMNF-UHFFFAOYSA-N
XLogP4.46
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 66879081) is 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2c(Br)ccc(O)c2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is IIBGSJRJRAZMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFNO6S/c23-18-9-10-19(26)17-11-12-25(21(20(17)18)22(27)28)32(29,30)16-7-5-15(6-8-16)31-14-3-1-13(24)2-4-14/h1-10,21,26H,11-12H2,(H,27,28).
What are the key properties of 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 522.35 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 66879081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).