3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

C35H22O17S4 — CID 58711245

IUPAC3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
SMILESO=C(c1ccc(O)c(C(=O)c2cc(SOOO)c3ccc(S(=O)(=O)O)cc3c2)c1)c1ccc(O)c(C(=O)c2cc(S(=O)(=O)O)c3ccc(SOOO)cc3c2)c1
InChIInChI=1S/C35H22O17S4/c36-29-7-1-17(13-27(29)34(39)21-10-20-12-24(55(43,44)45)4-6-25(20)31(15-21)54-52-50-42)33(38)18-2-8-30(37)28(14-18)35(40)22-9-19-11-23(53-51-49-41)3-5-26(19)32(16-22)56(46,47)48/h1-16,36-37,41-42H,(H,43,44,45)(H,46,47,48)
InChIKeyCFAQUKOJTKCQKY-UHFFFAOYSA-N
MW842.81 g/mol
LogP6.45
Rot. Bonds14

About 3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (PubChem CID 58711245) has the molecular formula C35H22O17S4 and a molecular weight of 842.81 g/mol. Its IUPAC name is 3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
PubChem CID58711245
Molecular FormulaC35H22O17S4
Molecular Weight842.81 g/mol
Exact Mass841.97
IUPAC Name3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
SMILESO=C(c1ccc(O)c(C(=O)c2cc(SOOO)c3ccc(S(=O)(=O)O)cc3c2)c1)c1ccc(O)c(C(=O)c2cc(S(=O)(=O)O)c3ccc(SOOO)cc3c2)c1
InChIInChI=1S/C35H22O17S4/c36-29-7-1-17(13-27(29)34(39)21-10-20-12-24(55(43,44)45)4-6-25(20)31(15-21)54-52-50-42)33(38)18-2-8-30(37)28(14-18)35(40)22-9-19-11-23(53-51-49-41)3-5-26(19)32(16-22)56(46,47)48/h1-16,36-37,41-42H,(H,43,44,45)(H,46,47,48)
InChIKeyCFAQUKOJTKCQKY-UHFFFAOYSA-N
XLogP6.45
TPSA277.79 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500842.81
LogP ≤ 56.45
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-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (CID 58711245) is 3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is O=C(c1ccc(O)c(C(=O)c2cc(SOOO)c3ccc(S(=O)(=O)O)cc3c2)c1)c1ccc(O)c(C(=O)c2cc(S(=O)(=O)O)c3ccc(SOOO)cc3c2)c1.
What is the InChIKey of 3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The InChIKey is CFAQUKOJTKCQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22O17S4/c36-29-7-1-17(13-27(29)34(39)21-10-20-12-24(55(43,44)45)4-6-25(20)31(15-21)54-52-50-42)33(38)18-2-8-30(37)28(14-18)35(40)22-9-19-11-23(53-51-49-41)3-5-26(19)32(16-22)56(46,47)48/h1-16,36-37,41-42H,(H,43,44,45)(H,46,47,48).
What are the key properties of 3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid has a molecular weight of 842.81 g/mol, XLogP of 6.45, 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-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 58711245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).