[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate

C54H54O21S2 — CID 153294575

IUPAC[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate
SMILESCC(=O)OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3ccc(Oc4ccc(C(=O)OCC(O)COc5ccc(S(=O)(=O)c6ccc(OCC(O)COC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54O21S2/c1-35(55)67-27-39(57)29-69-43-11-19-49(20-12-43)76(63,64)51-23-15-45(16-24-51)71-31-41(59)33-73-53(61)37-3-7-47(8-4-37)75-48-9-5-38(6-10-48)54(62)74-34-42(60)32-72-46-17-25-52(26-18-46)77(65,66)50-21-13-44(14-22-50)70-30-40(58)28-68-36(2)56/h3-26,39-42,57-60H,27-34H2,1-2H3
InChIKeyGYGGMQANEFEYJH-UHFFFAOYSA-N
MW1103.14 g/mol
LogP4.94
Rot. Bonds28

About [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate

[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate (PubChem CID 153294575) has the molecular formula C54H54O21S2 and a molecular weight of 1103.14 g/mol. Its IUPAC name is [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate.

Molecular Properties

Compound Name[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate
PubChem CID153294575
Molecular FormulaC54H54O21S2
Molecular Weight1103.14 g/mol
Exact Mass1102.26
IUPAC Name[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate
SMILESCC(=O)OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3ccc(Oc4ccc(C(=O)OCC(O)COc5ccc(S(=O)(=O)c6ccc(OCC(O)COC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H54O21S2/c1-35(55)67-27-39(57)29-69-43-11-19-49(20-12-43)76(63,64)51-23-15-45(16-24-51)71-31-41(59)33-73-53(61)37-3-7-47(8-4-37)75-48-9-5-38(6-10-48)54(62)74-34-42(60)32-72-46-17-25-52(26-18-46)77(65,66)50-21-13-44(14-22-50)70-30-40(58)28-68-36(2)56/h3-26,39-42,57-60H,27-34H2,1-2H3
InChIKeyGYGGMQANEFEYJH-UHFFFAOYSA-N
XLogP4.94
TPSA300.55 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.14
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-(2-Hydroxy-3-{4-[(5-phenylpentyl)sulfanyl]phenoxy}propoxy)benzoic acid
CID 44406746
4-{[4-(4-Carboxyphenoxy)phenyl]sulfonyl}benzoic acid
CID 1076682
[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-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57528075
[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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57560431
[4-[4-[2-Fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-methylbenzoate
CID 57560434
[4-[4-[4-[4-[(3-Ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate
CID 58769294
[4-[4-[2-Fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 59221161
[4-[4-[2-Fluoro-4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(prop-2-enoyloxymethoxy)benzoate
CID 59221190

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate?
The IUPAC name of [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate (CID 153294575) is [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate.
What is the SMILES notation for [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate?
The canonical SMILES for [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate is CC(=O)OCC(O)COc1ccc(S(=O)(=O)c2ccc(OCC(O)COC(=O)c3ccc(Oc4ccc(C(=O)OCC(O)COc5ccc(S(=O)(=O)c6ccc(OCC(O)COC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate?
The InChIKey is GYGGMQANEFEYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54O21S2/c1-35(55)67-27-39(57)29-69-43-11-19-49(20-12-43)76(63,64)51-23-15-45(16-24-51)71-31-41(59)33-73-53(61)37-3-7-47(8-4-37)75-48-9-5-38(6-10-48)54(62)74-34-42(60)32-72-46-17-25-52(26-18-46)77(65,66)50-21-13-44(14-22-50)70-30-40(58)28-68-36(2)56/h3-26,39-42,57-60H,27-34H2,1-2H3.
What are the key properties of [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate?
[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate has a molecular weight of 1103.14 g/mol, XLogP of 4.94, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropyl] 4-[4-[3-[4-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]sulfonylphenoxy]-2-hydroxypropoxy]carbonylphenoxy]benzoate is sourced from PubChem (CID 153294575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).