(1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate

C17H15NO3S — CID 14117793

IUPAC(1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc3ccccc3c(C)n2)cc1
InChIInChI=1S/C17H15NO3S/c1-12-7-9-15(10-8-12)22(19,20)21-17-11-14-5-3-4-6-16(14)13(2)18-17/h3-11H,1-2H3
InChIKeyTYFXQVVNIIVZLR-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.62
Rot. Bonds3

About (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate

(1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate (PubChem CID 14117793) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate
PubChem CID14117793
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc3ccccc3c(C)n2)cc1
InChIInChI=1S/C17H15NO3S/c1-12-7-9-15(10-8-12)22(19,20)21-17-11-14-5-3-4-6-16(14)13(2)18-17/h3-11H,1-2H3
InChIKeyTYFXQVVNIIVZLR-UHFFFAOYSA-N
XLogP3.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
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 (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate (CID 14117793) is (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc3ccccc3c(C)n2)cc1.
What is the InChIKey of (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate?
The InChIKey is TYFXQVVNIIVZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-7-9-15(10-8-12)22(19,20)21-17-11-14-5-3-4-6-16(14)13(2)18-17/h3-11H,1-2H3.
What are the key properties of (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate?
(1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylisoquinolin-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 14117793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).