3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid

C16H11NO3S — CID 106536813

IUPAC3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2nccc3ccc(O)cc23)c1
InChIInChI=1S/C16H11NO3S/c18-12-5-4-10-6-7-17-15(14(10)9-12)21-13-3-1-2-11(8-13)16(19)20/h1-9,18H,(H,19,20)
InChIKeyKLCVJUPXMJTEIK-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.79
Rot. Bonds3

About 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid

3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid (PubChem CID 106536813) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid
PubChem CID106536813
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Name3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2nccc3ccc(O)cc23)c1
InChIInChI=1S/C16H11NO3S/c18-12-5-4-10-6-7-17-15(14(10)9-12)21-13-3-1-2-11(8-13)16(19)20/h1-9,18H,(H,19,20)
InChIKeyKLCVJUPXMJTEIK-UHFFFAOYSA-N
XLogP3.79
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid?
The IUPAC name of 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid (CID 106536813) is 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid is O=C(O)c1cccc(Sc2nccc3ccc(O)cc23)c1.
What is the InChIKey of 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid?
The InChIKey is KLCVJUPXMJTEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c18-12-5-4-10-6-7-17-15(14(10)9-12)21-13-3-1-2-11(8-13)16(19)20/h1-9,18H,(H,19,20).
What are the key properties of 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid?
3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid has a molecular weight of 297.34 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxyisoquinolin-1-yl)sulfanylbenzoic acid is sourced from PubChem (CID 106536813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).