2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane

C22H20O6S — CID 54445731

IUPAC2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane
SMILESO=S(=O)(c1ccc(OCC2CO2)cc1)c1ccc2ccccc2c1OCC1CO1
InChIInChI=1S/C22H20O6S/c23-29(24,19-8-6-16(7-9-19)25-11-17-12-26-17)21-10-5-15-3-1-2-4-20(15)22(21)28-14-18-13-27-18/h1-10,17-18H,11-14H2
InChIKeyWRJDQGIYEJKJMK-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.23
Rot. Bonds8

About 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane

2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane (PubChem CID 54445731) has the molecular formula C22H20O6S and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane
PubChem CID54445731
Molecular FormulaC22H20O6S
Molecular Weight412.46 g/mol
Exact Mass412.10
IUPAC Name2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane
SMILESO=S(=O)(c1ccc(OCC2CO2)cc1)c1ccc2ccccc2c1OCC1CO1
InChIInChI=1S/C22H20O6S/c23-29(24,19-8-6-16(7-9-19)25-11-17-12-26-17)21-10-5-15-3-1-2-4-20(15)22(21)28-14-18-13-27-18/h1-10,17-18H,11-14H2
InChIKeyWRJDQGIYEJKJMK-UHFFFAOYSA-N
XLogP3.23
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane (CID 54445731) is 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane is O=S(=O)(c1ccc(OCC2CO2)cc1)c1ccc2ccccc2c1OCC1CO1.
What is the InChIKey of 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane?
The InChIKey is WRJDQGIYEJKJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6S/c23-29(24,19-8-6-16(7-9-19)25-11-17-12-26-17)21-10-5-15-3-1-2-4-20(15)22(21)28-14-18-13-27-18/h1-10,17-18H,11-14H2.
What are the key properties of 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane?
2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane has a molecular weight of 412.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(oxiran-2-ylmethoxy)naphthalen-2-yl]sulfonylphenoxy]methyl]oxirane is sourced from PubChem (CID 54445731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).