[4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate

C38H26O8S — CID 154400990

IUPAC[4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccccc3)cc2-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C38H26O8S/c39-29-15-11-25(12-16-29)33-23-31(45-37(41)27-7-3-1-4-8-27)19-21-35(33)47(43,44)36-22-20-32(46-38(42)28-9-5-2-6-10-28)24-34(36)26-13-17-30(40)18-14-26/h1-24,39-40H
InChIKeyVSBNQIIDTDRLOL-UHFFFAOYSA-N
MW642.69 g/mol
LogP7.70
Rot. Bonds8

About [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate

[4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate (PubChem CID 154400990) has the molecular formula C38H26O8S and a molecular weight of 642.69 g/mol. Its IUPAC name is [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate
PubChem CID154400990
Molecular FormulaC38H26O8S
Molecular Weight642.69 g/mol
Exact Mass642.13
IUPAC Name[4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate
SMILESO=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccccc3)cc2-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C38H26O8S/c39-29-15-11-25(12-16-29)33-23-31(45-37(41)27-7-3-1-4-8-27)19-21-35(33)47(43,44)36-22-20-32(46-38(42)28-9-5-2-6-10-28)24-34(36)26-13-17-30(40)18-14-26/h1-24,39-40H
InChIKeyVSBNQIIDTDRLOL-UHFFFAOYSA-N
XLogP7.70
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Phenyl 4-(phenylsulfonyl)-1-hydroxy-2-naphthoate
CID 4069869
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4,4'-Bis(3,4-dicarboxyphenoxy)diphenylsulfide
CID 21879845
Bis[p-(3,4-dicarboxyphenoxy)phenyl] sulfone
CID 21917815
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58750873
[4-[4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanone
CID 59648946
4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-[4-[4-[4-[4-[4-[4-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]benzoyl]phenoxy]phenyl]-(4-sulfophenyl)methyl]benzenesulfonic acid
CID 59648949
[4-[4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59648952
[4-[4-(4-Acetyloxybenzoyl)-2-fluorophenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium
CID 88356896
(4-Fluorophenyl)methyl 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]ethyl]benzoate
CID 89946351
[4-[4-[[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-diphenylmethyl]phenoxy]phenyl]-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone;sulfuric acid
CID 91558427
[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 [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate?
The IUPAC name of [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate (CID 154400990) is [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate.
What is the SMILES notation for [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate?
The canonical SMILES for [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate is O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccccc3)cc2-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1)c1ccccc1.
What is the InChIKey of [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate?
The InChIKey is VSBNQIIDTDRLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O8S/c39-29-15-11-25(12-16-29)33-23-31(45-37(41)27-7-3-1-4-8-27)19-21-35(33)47(43,44)36-22-20-32(46-38(42)28-9-5-2-6-10-28)24-34(36)26-13-17-30(40)18-14-26/h1-24,39-40H.
What are the key properties of [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate?
[4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate has a molecular weight of 642.69 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-benzoyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] benzoate is sourced from PubChem (CID 154400990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).