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

C27H18O17S4 — CID 58711281

IUPAC3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=C(c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1)c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C27H18O17S4/c28-23-3-1-13(9-21(23)26(31)15-5-17(45-43-41-33)11-19(7-15)47(35,36)37)25(30)14-2-4-24(29)22(10-14)27(32)16-6-18(46-44-42-34)12-20(8-16)48(38,39)40/h1-12,28-29,33-34H,(H,35,36,37)(H,38,39,40)
InChIKeyPXUOLOMTQHCCEQ-UHFFFAOYSA-N
MW742.69 g/mol
LogP4.14
Rot. Bonds14

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

3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58711281) has the molecular formula C27H18O17S4 and a molecular weight of 742.69 g/mol. Its IUPAC name is 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID58711281
Molecular FormulaC27H18O17S4
Molecular Weight742.69 g/mol
Exact Mass741.94
IUPAC Name3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESO=C(c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1)c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C27H18O17S4/c28-23-3-1-13(9-21(23)26(31)15-5-17(45-43-41-33)11-19(7-15)47(35,36)37)25(30)14-2-4-24(29)22(10-14)27(32)16-6-18(46-44-42-34)12-20(8-16)48(38,39)40/h1-12,28-29,33-34H,(H,35,36,37)(H,38,39,40)
InChIKeyPXUOLOMTQHCCEQ-UHFFFAOYSA-N
XLogP4.14
TPSA277.79 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.69
LogP ≤ 54.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58711281) is 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is O=C(c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1)c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1.
What is the InChIKey of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is PXUOLOMTQHCCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O17S4/c28-23-3-1-13(9-21(23)26(31)15-5-17(45-43-41-33)11-19(7-15)47(35,36)37)25(30)14-2-4-24(29)22(10-14)27(32)16-6-18(46-44-42-34)12-20(8-16)48(38,39)40/h1-12,28-29,33-34H,(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]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 742.69 g/mol, XLogP of 4.14, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58711281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).