methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate

C20H18O5S — CID 67107686

IUPACmethyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc2cccc(OC)c12
InChIInChI=1S/C20H18O5S/c1-24-17-10-6-7-14-11-12-15(19(18(14)17)20(21)25-2)13-26(22,23)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
InChIKeyCMUPUPUESWYRJD-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate

methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate (PubChem CID 67107686) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
PubChem CID67107686
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Namemethyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc2cccc(OC)c12
InChIInChI=1S/C20H18O5S/c1-24-17-10-6-7-14-11-12-15(19(18(14)17)20(21)25-2)13-26(22,23)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
InChIKeyCMUPUPUESWYRJD-UHFFFAOYSA-N
XLogP3.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate?
The IUPAC name of methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate (CID 67107686) is methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate?
The canonical SMILES for methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate is COC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc2cccc(OC)c12.
What is the InChIKey of methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate?
The InChIKey is CMUPUPUESWYRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-24-17-10-6-7-14-11-12-15(19(18(14)17)20(21)25-2)13-26(22,23)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3.
What are the key properties of methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate?
methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate is sourced from PubChem (CID 67107686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).