(2-phenylquinolin-4-yl) methanesulfonate

C16H13NO3S — CID 14954068

IUPAC(2-phenylquinolin-4-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C16H13NO3S/c1-21(18,19)20-16-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16/h2-11H,1H3
InChIKeyUQTPUEQGSVGOIC-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.24
Rot. Bonds3

About (2-phenylquinolin-4-yl) methanesulfonate

(2-phenylquinolin-4-yl) methanesulfonate (PubChem CID 14954068) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2-phenylquinolin-4-yl) methanesulfonate.

Molecular Properties

Compound Name(2-phenylquinolin-4-yl) methanesulfonate
PubChem CID14954068
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(2-phenylquinolin-4-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C16H13NO3S/c1-21(18,19)20-16-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16/h2-11H,1H3
InChIKeyUQTPUEQGSVGOIC-UHFFFAOYSA-N
XLogP3.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.24
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 (2-phenylquinolin-4-yl) methanesulfonate?
The IUPAC name of (2-phenylquinolin-4-yl) methanesulfonate (CID 14954068) is (2-phenylquinolin-4-yl) methanesulfonate.
What is the SMILES notation for (2-phenylquinolin-4-yl) methanesulfonate?
The canonical SMILES for (2-phenylquinolin-4-yl) methanesulfonate is CS(=O)(=O)Oc1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of (2-phenylquinolin-4-yl) methanesulfonate?
The InChIKey is UQTPUEQGSVGOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-21(18,19)20-16-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16/h2-11H,1H3.
What are the key properties of (2-phenylquinolin-4-yl) methanesulfonate?
(2-phenylquinolin-4-yl) methanesulfonate has a molecular weight of 299.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylquinolin-4-yl) methanesulfonate is sourced from PubChem (CID 14954068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).