2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane

C23H22O6S2 — CID 19349206

IUPAC2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane
SMILESCc1ccc(S(=O)(=O)c2ccc(OCC3CO3)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C23H22O6S2/c1-16-3-7-19(8-4-16)30(24,25)21-11-12-22(29-15-18-14-28-18)23(13-21)31(26,27)20-9-5-17(2)6-10-20/h3-13,18H,14-15H2,1-2H3
InChIKeyMOZFTPVQKBNSHI-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.75
Rot. Bonds7

About 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane

2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane (PubChem CID 19349206) has the molecular formula C23H22O6S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane
PubChem CID19349206
Molecular FormulaC23H22O6S2
Molecular Weight458.56 g/mol
Exact Mass458.09
IUPAC Name2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane
SMILESCc1ccc(S(=O)(=O)c2ccc(OCC3CO3)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C23H22O6S2/c1-16-3-7-19(8-4-16)30(24,25)21-11-12-22(29-15-18-14-28-18)23(13-21)31(26,27)20-9-5-17(2)6-10-20/h3-13,18H,14-15H2,1-2H3
InChIKeyMOZFTPVQKBNSHI-UHFFFAOYSA-N
XLogP3.75
TPSA90.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.75
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-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane (CID 19349206) is 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane is Cc1ccc(S(=O)(=O)c2ccc(OCC3CO3)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane?
The InChIKey is MOZFTPVQKBNSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S2/c1-16-3-7-19(8-4-16)30(24,25)21-11-12-22(29-15-18-14-28-18)23(13-21)31(26,27)20-9-5-17(2)6-10-20/h3-13,18H,14-15H2,1-2H3.
What are the key properties of 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane?
2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane has a molecular weight of 458.56 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane is sourced from PubChem (CID 19349206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).