(4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate

C16H13F2NO4S — CID 162401866

IUPAC(4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2NC(=O)c3ccccc3C2(F)F)cc1
InChIInChI=1S/C16H13F2NO4S/c1-10-6-8-11(9-7-10)24(21,22)23-15-16(17,18)13-5-3-2-4-12(13)14(20)19-15/h2-9,15H,1H3,(H,19,20)
InChIKeyQUYJBJZYCFRLJW-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.56
Rot. Bonds3

About (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate

(4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate (PubChem CID 162401866) has the molecular formula C16H13F2NO4S and a molecular weight of 353.35 g/mol. Its IUPAC name is (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate
PubChem CID162401866
Molecular FormulaC16H13F2NO4S
Molecular Weight353.35 g/mol
Exact Mass353.05
IUPAC Name(4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2NC(=O)c3ccccc3C2(F)F)cc1
InChIInChI=1S/C16H13F2NO4S/c1-10-6-8-11(9-7-10)24(21,22)23-15-16(17,18)13-5-3-2-4-12(13)14(20)19-15/h2-9,15H,1H3,(H,19,20)
InChIKeyQUYJBJZYCFRLJW-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate (CID 162401866) is (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2NC(=O)c3ccccc3C2(F)F)cc1.
What is the InChIKey of (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate?
The InChIKey is QUYJBJZYCFRLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4S/c1-10-6-8-11(9-7-10)24(21,22)23-15-16(17,18)13-5-3-2-4-12(13)14(20)19-15/h2-9,15H,1H3,(H,19,20).
What are the key properties of (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate?
(4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate has a molecular weight of 353.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-1-oxo-2,3-dihydroisoquinolin-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 162401866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).