(4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate

C17H15NO4S — CID 57263042

IUPAC(4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate
SMILESCc1cc(-c2cccc3ccccc23)n(OS(C)(=O)=O)c(=O)c1
InChIInChI=1S/C17H15NO4S/c1-12-10-16(18(17(19)11-12)22-23(2,20)21)15-9-5-7-13-6-3-4-8-14(13)15/h3-11H,1-2H3
InChIKeyYBPREBFDHGSXMR-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.37
Rot. Bonds3

About (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate

(4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate (PubChem CID 57263042) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate.

Molecular Properties

Compound Name(4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate
PubChem CID57263042
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name(4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate
SMILESCc1cc(-c2cccc3ccccc23)n(OS(C)(=O)=O)c(=O)c1
InChIInChI=1S/C17H15NO4S/c1-12-10-16(18(17(19)11-12)22-23(2,20)21)15-9-5-7-13-6-3-4-8-14(13)15/h3-11H,1-2H3
InChIKeyYBPREBFDHGSXMR-UHFFFAOYSA-N
XLogP2.37
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate?
The IUPAC name of (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate (CID 57263042) is (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate.
What is the SMILES notation for (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate?
The canonical SMILES for (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate is Cc1cc(-c2cccc3ccccc23)n(OS(C)(=O)=O)c(=O)c1.
What is the InChIKey of (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate?
The InChIKey is YBPREBFDHGSXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-12-10-16(18(17(19)11-12)22-23(2,20)21)15-9-5-7-13-6-3-4-8-14(13)15/h3-11H,1-2H3.
What are the key properties of (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate?
(4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate has a molecular weight of 329.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate is sourced from PubChem (CID 57263042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).