3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

C26H18O18S5 — CID 59133623

IUPAC3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=C(c1cc(SOOO)cc(S(=O)(=O)O)c1)c1cc(S(=O)(=O)c2ccc(O)c(C(=O)c3cc(SOOO)cc(S(=O)(=O)O)c3)c2)ccc1O
InChIInChI=1S/C26H18O18S5/c27-23-3-1-17(11-21(23)25(29)13-5-15(45-43-41-31)9-19(7-13)48(35,36)37)47(33,34)18-2-4-24(28)22(12-18)26(30)14-6-16(46-44-42-32)10-20(8-14)49(38,39)40/h1-12,27-28,31-32H,(H,35,36,37)(H,38,39,40)
InChIKeySRAOBQXDLCLCEW-UHFFFAOYSA-N
MW778.75 g/mol
LogP3.74
Rot. Bonds14

About 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59133623) has the molecular formula C26H18O18S5 and a molecular weight of 778.75 g/mol. Its IUPAC name is 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID59133623
Molecular FormulaC26H18O18S5
Molecular Weight778.75 g/mol
Exact Mass777.91
IUPAC Name3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=C(c1cc(SOOO)cc(S(=O)(=O)O)c1)c1cc(S(=O)(=O)c2ccc(O)c(C(=O)c3cc(SOOO)cc(S(=O)(=O)O)c3)c2)ccc1O
InChIInChI=1S/C26H18O18S5/c27-23-3-1-17(11-21(23)25(29)13-5-15(45-43-41-31)9-19(7-13)48(35,36)37)47(33,34)18-2-4-24(28)22(12-18)26(30)14-6-16(46-44-42-32)10-20(8-14)49(38,39)40/h1-12,27-28,31-32H,(H,35,36,37)(H,38,39,40)
InChIKeySRAOBQXDLCLCEW-UHFFFAOYSA-N
XLogP3.74
TPSA294.86 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.75
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59133623) is 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is O=C(c1cc(SOOO)cc(S(=O)(=O)O)c1)c1cc(S(=O)(=O)c2ccc(O)c(C(=O)c3cc(SOOO)cc(S(=O)(=O)O)c3)c2)ccc1O.
What is the InChIKey of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is SRAOBQXDLCLCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O18S5/c27-23-3-1-17(11-21(23)25(29)13-5-15(45-43-41-31)9-19(7-13)48(35,36)37)47(33,34)18-2-4-24(28)22(12-18)26(30)14-6-16(46-44-42-32)10-20(8-14)49(38,39)40/h1-12,27-28,31-32H,(H,35,36,37)(H,38,39,40).
What are the key properties of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 778.75 g/mol, XLogP of 3.74, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]phenyl]sulfonylbenzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59133623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).