1H-isoquinolin-2-yl benzenesulfonate

C15H13NO3S — CID 150481965

IUPAC1H-isoquinolin-2-yl benzenesulfonate
SMILESO=S(=O)(ON1C=Cc2ccccc2C1)c1ccccc1
InChIInChI=1S/C15H13NO3S/c17-20(18,15-8-2-1-3-9-15)19-16-11-10-13-6-4-5-7-14(13)12-16/h1-11H,12H2
InChIKeyHTZUEDMUTLVKPG-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.79
Rot. Bonds3

About 1H-isoquinolin-2-yl benzenesulfonate

1H-isoquinolin-2-yl benzenesulfonate (PubChem CID 150481965) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1H-isoquinolin-2-yl benzenesulfonate.

Molecular Properties

Compound Name1H-isoquinolin-2-yl benzenesulfonate
PubChem CID150481965
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1H-isoquinolin-2-yl benzenesulfonate
SMILESO=S(=O)(ON1C=Cc2ccccc2C1)c1ccccc1
InChIInChI=1S/C15H13NO3S/c17-20(18,15-8-2-1-3-9-15)19-16-11-10-13-6-4-5-7-14(13)12-16/h1-11H,12H2
InChIKeyHTZUEDMUTLVKPG-UHFFFAOYSA-N
XLogP2.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1H-isoquinolin-2-yl benzenesulfonate 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

1H-isoquinolin-2-yl carbamate
CID 151878845
iridium;tris(2-phenyl-1H-isoquinoline)
CID 158402559
fluoro benzenesulfonate
CID 145272167
1H-isoquinolin-2-ylcarbamothioic S-acid
CID 90950749
N'-benzoyl-1H-isoquinoline-2-carbohydrazide
CID 54109174
1-(1H-isoquinolin-2-yl)prop-1-en-1-ol
CID 67836198
N-methyl-1H-isoquinolin-2-amine
CID 89267020
[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate
CID 87733781
2-methyl-1,3-dihydro-2-benzazepine
CID 10898976
(2,5-dioxopyrrolidin-1-yl) 4-(benzenesulfonyloxy)benzenesulfonate
CID 139968026
2-(1H-isoquinolin-2-yl)acetamide
CID 22641902
N-(1H-isoquinoline-2-carbonylamino)formamide
CID 20705871

Frequently Asked Questions

What is the IUPAC name of 1H-isoquinolin-2-yl benzenesulfonate?
The IUPAC name of 1H-isoquinolin-2-yl benzenesulfonate (CID 150481965) is 1H-isoquinolin-2-yl benzenesulfonate.
What is the SMILES notation for 1H-isoquinolin-2-yl benzenesulfonate?
The canonical SMILES for 1H-isoquinolin-2-yl benzenesulfonate is O=S(=O)(ON1C=Cc2ccccc2C1)c1ccccc1.
What is the InChIKey of 1H-isoquinolin-2-yl benzenesulfonate?
The InChIKey is HTZUEDMUTLVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-20(18,15-8-2-1-3-9-15)19-16-11-10-13-6-4-5-7-14(13)12-16/h1-11H,12H2.
What are the key properties of 1H-isoquinolin-2-yl benzenesulfonate?
1H-isoquinolin-2-yl benzenesulfonate has a molecular weight of 287.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isoquinolin-2-yl benzenesulfonate is sourced from PubChem (CID 150481965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).