[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate

C50H46O17S2 — CID 153294576

IUPAC[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate
SMILESO=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1)c1ccc(Oc2ccc(C(=O)OCC(O)COc3ccc(S(=O)(=O)c4ccc(OCC5CO5)cc4)cc3)cc2)cc1
InChIInChI=1S/C50H46O17S2/c51-35(25-59-37-9-17-45(18-10-37)68(55,56)47-21-13-39(14-22-47)61-29-43-31-63-43)27-65-49(53)33-1-5-41(6-2-33)67-42-7-3-34(4-8-42)50(54)66-28-36(52)26-60-38-11-19-46(20-12-38)69(57,58)48-23-15-40(16-24-48)62-30-44-32-64-44/h1-24,35-36,43-44,51-52H,25-32H2
InChIKeyPOVAETHTRPXNLR-UHFFFAOYSA-N
MW983.03 g/mol
LogP5.89
Rot. Bonds24

About [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate

[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate (PubChem CID 153294576) has the molecular formula C50H46O17S2 and a molecular weight of 983.03 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate
PubChem CID153294576
Molecular FormulaC50H46O17S2
Molecular Weight983.03 g/mol
Exact Mass982.22
IUPAC Name[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate
SMILESO=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1)c1ccc(Oc2ccc(C(=O)OCC(O)COc3ccc(S(=O)(=O)c4ccc(OCC5CO5)cc4)cc3)cc2)cc1
InChIInChI=1S/C50H46O17S2/c51-35(25-59-37-9-17-45(18-10-37)68(55,56)47-21-13-39(14-22-47)61-29-43-31-63-43)27-65-49(53)33-1-5-41(6-2-33)67-42-7-3-34(4-8-42)50(54)66-28-36(52)26-60-38-11-19-46(20-12-38)69(57,58)48-23-15-40(16-24-48)62-30-44-32-64-44/h1-24,35-36,43-44,51-52H,25-32H2
InChIKeyPOVAETHTRPXNLR-UHFFFAOYSA-N
XLogP5.89
TPSA232.55 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.03
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2-Fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 57528039
[4-[4-[2-Fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 57528061
[4-[4-[2-Fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 57528095
[4-[4-[2-Fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57560421
[4-[4-[2-Fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57560434
[4-[4-[2-Fluoro-4-(2-prop-2-enoyloxyethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 59747457
[4-[4-[2-Fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate
CID 59816715
[4-[4-[2-Fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate
CID 59816716
[4-[4-[2-[2-Fluoro-4-(4-prop-2-enoyloxybutoxy)phenyl]acetyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 68373345
[4-[4-[2-[2-Fluoro-4-(2-prop-2-enoyloxyethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 68373346
[4-[4-[2-Fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 117841900
[4-[4-[2-Fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate
CID 118227627

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate?
The IUPAC name of [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate (CID 153294576) is [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate.
What is the SMILES notation for [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate?
The canonical SMILES for [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate is O=C(OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC3CO3)cc2)cc1)c1ccc(Oc2ccc(C(=O)OCC(O)COc3ccc(S(=O)(=O)c4ccc(OCC5CO5)cc4)cc3)cc2)cc1.
What is the InChIKey of [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate?
The InChIKey is POVAETHTRPXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O17S2/c51-35(25-59-37-9-17-45(18-10-37)68(55,56)47-21-13-39(14-22-47)61-29-43-31-63-43)27-65-49(53)33-1-5-41(6-2-33)67-42-7-3-34(4-8-42)50(54)66-28-36(52)26-60-38-11-19-46(20-12-38)69(57,58)48-23-15-40(16-24-48)62-30-44-32-64-44/h1-24,35-36,43-44,51-52H,25-32H2.
What are the key properties of [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate?
[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate has a molecular weight of 983.03 g/mol, XLogP of 5.89, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propyl] 4-[4-[2-hydroxy-3-[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfonylphenoxy]propoxy]carbonylphenoxy]benzoate is sourced from PubChem (CID 153294576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).