2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane

C18H18O4S — CID 18947813

IUPAC2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane
SMILESO=S(=O)(c1ccc(CC2CO2)cc1)c1ccc(CC2CO2)cc1
InChIInChI=1S/C18H18O4S/c19-23(20,17-5-1-13(2-6-17)9-15-11-21-15)18-7-3-14(4-8-18)10-16-12-22-16/h1-8,15-16H,9-12H2
InChIKeyTYZRDQWWLNNURH-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.40
Rot. Bonds6

About 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane

2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane (PubChem CID 18947813) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane
PubChem CID18947813
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane
SMILESO=S(=O)(c1ccc(CC2CO2)cc1)c1ccc(CC2CO2)cc1
InChIInChI=1S/C18H18O4S/c19-23(20,17-5-1-13(2-6-17)9-15-11-21-15)18-7-3-14(4-8-18)10-16-12-22-16/h1-8,15-16H,9-12H2
InChIKeyTYZRDQWWLNNURH-UHFFFAOYSA-N
XLogP2.40
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane (CID 18947813) is 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane is O=S(=O)(c1ccc(CC2CO2)cc1)c1ccc(CC2CO2)cc1.
What is the InChIKey of 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane?
The InChIKey is TYZRDQWWLNNURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c19-23(20,17-5-1-13(2-6-17)9-15-11-21-15)18-7-3-14(4-8-18)10-16-12-22-16/h1-8,15-16H,9-12H2.
What are the key properties of 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane?
2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane has a molecular weight of 330.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(oxiran-2-ylmethyl)phenyl]sulfonylphenyl]methyl]oxirane is sourced from PubChem (CID 18947813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).