[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate

C32H26O10S — CID 102025920

IUPAC[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C32H26O10S/c33-31(21-1-5-23(6-2-21)37-17-27-19-39-27)41-25-9-13-29(14-10-25)43(35,36)30-15-11-26(12-16-30)42-32(34)22-3-7-24(8-4-22)38-18-28-20-40-28/h1-16,27-28H,17-20H2
InChIKeyDHUGXMIXFJVVSA-UHFFFAOYSA-N
MW602.62 g/mol
LogP4.51
Rot. Bonds12

About [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate

[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 102025920) has the molecular formula C32H26O10S and a molecular weight of 602.62 g/mol. Its IUPAC name is [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
PubChem CID102025920
Molecular FormulaC32H26O10S
Molecular Weight602.62 g/mol
Exact Mass602.12
IUPAC Name[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C32H26O10S/c33-31(21-1-5-23(6-2-21)37-17-27-19-39-27)41-25-9-13-29(14-10-25)43(35,36)30-15-11-26(12-16-30)42-32(34)22-3-7-24(8-4-22)38-18-28-20-40-28/h1-16,27-28H,17-20H2
InChIKeyDHUGXMIXFJVVSA-UHFFFAOYSA-N
XLogP4.51
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate (CID 102025920) is [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate is O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is DHUGXMIXFJVVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O10S/c33-31(21-1-5-23(6-2-21)37-17-27-19-39-27)41-25-9-13-29(14-10-25)43(35,36)30-15-11-26(12-16-30)42-32(34)22-3-7-24(8-4-22)38-18-28-20-40-28/h1-16,27-28H,17-20H2.
What are the key properties of [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate?
[4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 602.62 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 102025920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).