2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane

C16H16O5S — CID 5082992

IUPAC2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane
SMILESCOc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C16H16O5S/c1-19-12-2-6-15(7-3-12)22(17,18)16-8-4-13(5-9-16)20-10-14-11-21-14/h2-9,14H,10-11H2,1H3
InChIKeySBSRCSIBMKDION-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.31
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane

2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane (PubChem CID 5082992) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane
PubChem CID5082992
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane
SMILESCOc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C16H16O5S/c1-19-12-2-6-15(7-3-12)22(17,18)16-8-4-13(5-9-16)20-10-14-11-21-14/h2-9,14H,10-11H2,1H3
InChIKeySBSRCSIBMKDION-UHFFFAOYSA-N
XLogP2.31
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane (CID 5082992) is 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane is COc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane?
The InChIKey is SBSRCSIBMKDION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-19-12-2-6-15(7-3-12)22(17,18)16-8-4-13(5-9-16)20-10-14-11-21-14/h2-9,14H,10-11H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane?
2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane has a molecular weight of 320.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)sulfonylphenoxy]methyl]oxirane is sourced from PubChem (CID 5082992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).