[1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate

C22H18O6S2 — CID 15258354

IUPAC[1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ccccc2c1-c1c(OS(C)(=O)=O)ccc2ccccc12
InChIInChI=1S/C22H18O6S2/c1-29(23,24)27-19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)28-30(2,25)26/h3-14H,1-2H3
InChIKeyJQEOOLQENOFUCF-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.34
Rot. Bonds5

About [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate

[1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate (PubChem CID 15258354) has the molecular formula C22H18O6S2 and a molecular weight of 442.51 g/mol. Its IUPAC name is [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate
PubChem CID15258354
Molecular FormulaC22H18O6S2
Molecular Weight442.51 g/mol
Exact Mass442.05
IUPAC Name[1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ccccc2c1-c1c(OS(C)(=O)=O)ccc2ccccc12
InChIInChI=1S/C22H18O6S2/c1-29(23,24)27-19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)28-30(2,25)26/h3-14H,1-2H3
InChIKeyJQEOOLQENOFUCF-UHFFFAOYSA-N
XLogP4.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.34
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 [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate?
The IUPAC name of [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate (CID 15258354) is [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate.
What is the SMILES notation for [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate?
The canonical SMILES for [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2ccccc2c1-c1c(OS(C)(=O)=O)ccc2ccccc12.
What is the InChIKey of [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate?
The InChIKey is JQEOOLQENOFUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6S2/c1-29(23,24)27-19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)28-30(2,25)26/h3-14H,1-2H3.
What are the key properties of [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate?
[1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate has a molecular weight of 442.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylsulfonyloxynaphthalen-1-yl)naphthalen-2-yl] methanesulfonate is sourced from PubChem (CID 15258354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).