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

C17H15ClN2O3S — CID 87270576

IUPAC2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc2cc(-c3ccc(Cl)nn3)ccc2c1
InChIInChI=1S/C17H15ClN2O3S/c1-24(21,22)23-9-8-12-2-3-14-11-15(5-4-13(14)10-12)16-6-7-17(18)20-19-16/h2-7,10-11H,8-9H2,1H3
InChIKeyLRBNXBQLRIEXKI-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.47
Rot. Bonds5

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

2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate (PubChem CID 87270576) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate
PubChem CID87270576
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc2cc(-c3ccc(Cl)nn3)ccc2c1
InChIInChI=1S/C17H15ClN2O3S/c1-24(21,22)23-9-8-12-2-3-14-11-15(5-4-13(14)10-12)16-6-7-17(18)20-19-16/h2-7,10-11H,8-9H2,1H3
InChIKeyLRBNXBQLRIEXKI-UHFFFAOYSA-N
XLogP3.47
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate (CID 87270576) is 2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc2cc(-c3ccc(Cl)nn3)ccc2c1.
What is the InChIKey of 2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate?
The InChIKey is LRBNXBQLRIEXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-24(21,22)23-9-8-12-2-3-14-11-15(5-4-13(14)10-12)16-6-7-17(18)20-19-16/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate?
2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate has a molecular weight of 362.84 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-chloropyridazin-3-yl)naphthalen-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 87270576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).