2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate

C18H18N2O4S — CID 87270467

IUPAC2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate
SMILESCOc1ccc(-c2ccc3cc(CCOS(C)(=O)=O)ccc3c2)nn1
InChIInChI=1S/C18H18N2O4S/c1-23-18-8-7-17(19-20-18)16-6-5-14-11-13(3-4-15(14)12-16)9-10-24-25(2,21)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyILYOUNWAADXUGV-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.82
Rot. Bonds6

About 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate

2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate (PubChem CID 87270467) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate
PubChem CID87270467
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate
SMILESCOc1ccc(-c2ccc3cc(CCOS(C)(=O)=O)ccc3c2)nn1
InChIInChI=1S/C18H18N2O4S/c1-23-18-8-7-17(19-20-18)16-6-5-14-11-13(3-4-15(14)12-16)9-10-24-25(2,21)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyILYOUNWAADXUGV-UHFFFAOYSA-N
XLogP2.82
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate (CID 87270467) is 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate is COc1ccc(-c2ccc3cc(CCOS(C)(=O)=O)ccc3c2)nn1.
What is the InChIKey of 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate?
The InChIKey is ILYOUNWAADXUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-23-18-8-7-17(19-20-18)16-6-5-14-11-13(3-4-15(14)12-16)9-10-24-25(2,21)22/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate?
2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate has a molecular weight of 358.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-methoxypyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 87270467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).