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

C27H18O11S2 — CID 58711247

IUPAC3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid
SMILESO=C(c1ccc(O)c(C(=O)c2cccc(SOOO)c2)c1)c1ccc(O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C27H18O11S2/c28-23-9-7-17(13-21(23)26(31)15-3-1-5-19(11-15)39-38-37-33)25(30)18-8-10-24(29)22(14-18)27(32)16-4-2-6-20(12-16)40(34,35)36/h1-14,28-29,33H,(H,34,35,36)
InChIKeyPNRVTEDIODTHDW-UHFFFAOYSA-N
MW582.56 g/mol
LogP4.47
Rot. Bonds10

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

3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid (PubChem CID 58711247) has the molecular formula C27H18O11S2 and a molecular weight of 582.56 g/mol. Its IUPAC name is 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid
PubChem CID58711247
Molecular FormulaC27H18O11S2
Molecular Weight582.56 g/mol
Exact Mass582.03
IUPAC Name3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid
SMILESO=C(c1ccc(O)c(C(=O)c2cccc(SOOO)c2)c1)c1ccc(O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C27H18O11S2/c28-23-9-7-17(13-21(23)26(31)15-3-1-5-19(11-15)39-38-37-33)25(30)18-8-10-24(29)22(14-18)27(32)16-4-2-6-20(12-16)40(34,35)36/h1-14,28-29,33H,(H,34,35,36)
InChIKeyPNRVTEDIODTHDW-UHFFFAOYSA-N
XLogP4.47
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid?
The IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid (CID 58711247) is 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid is O=C(c1ccc(O)c(C(=O)c2cccc(SOOO)c2)c1)c1ccc(O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c1.
What is the InChIKey of 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid?
The InChIKey is PNRVTEDIODTHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O11S2/c28-23-9-7-17(13-21(23)26(31)15-3-1-5-19(11-15)39-38-37-33)25(30)18-8-10-24(29)22(14-18)27(32)16-4-2-6-20(12-16)40(34,35)36/h1-14,28-29,33H,(H,34,35,36).
What are the key properties of 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid?
3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid has a molecular weight of 582.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-[4-hydroxy-3-[3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]benzenesulfonic acid is sourced from PubChem (CID 58711247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).