2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid

C44H28O17S4 — CID 170030572

IUPAC2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(-c3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)c(=O)cc-2oc2cc(O)c(-c3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)cc12
InChIInChI=1S/C44H28O17S4/c45-39-21-41-37(19-35(39)29-15-13-27(64(55,56)57)17-33(29)23-5-9-25(10-6-23)62(49,50)51)43(31-3-1-2-4-32(31)44(47)48)38-20-36(40(46)22-42(38)61-41)30-16-14-28(65(58,59)60)18-34(30)24-7-11-26(12-8-24)63(52,53)54/h1-22,45H,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKeyOYESDBGGJLHVHX-UHFFFAOYSA-N
MW956.96 g/mol
LogP7.62
Rot. Bonds10

About 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid

2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid (PubChem CID 170030572) has the molecular formula C44H28O17S4 and a molecular weight of 956.96 g/mol. Its IUPAC name is 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid
PubChem CID170030572
Molecular FormulaC44H28O17S4
Molecular Weight956.96 g/mol
Exact Mass956.02
IUPAC Name2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(-c3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)c(=O)cc-2oc2cc(O)c(-c3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)cc12
InChIInChI=1S/C44H28O17S4/c45-39-21-41-37(19-35(39)29-15-13-27(64(55,56)57)17-33(29)23-5-9-25(10-6-23)62(49,50)51)43(31-3-1-2-4-32(31)44(47)48)38-20-36(40(46)22-42(38)61-41)30-16-14-28(65(58,59)60)18-34(30)24-7-11-26(12-8-24)63(52,53)54/h1-22,45H,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKeyOYESDBGGJLHVHX-UHFFFAOYSA-N
XLogP7.62
TPSA305.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500956.96
LogP ≤ 57.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid (CID 170030572) is 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(-c3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)c(=O)cc-2oc2cc(O)c(-c3ccc(S(=O)(=O)O)cc3-c3ccc(S(=O)(=O)O)cc3)cc12.
What is the InChIKey of 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid?
The InChIKey is OYESDBGGJLHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O17S4/c45-39-21-41-37(19-35(39)29-15-13-27(64(55,56)57)17-33(29)23-5-9-25(10-6-23)62(49,50)51)43(31-3-1-2-4-32(31)44(47)48)38-20-36(40(46)22-42(38)61-41)30-16-14-28(65(58,59)60)18-34(30)24-7-11-26(12-8-24)63(52,53)54/h1-22,45H,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60).
What are the key properties of 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid?
2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid has a molecular weight of 956.96 g/mol, XLogP of 7.62, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-6-oxo-2,7-bis[4-sulfo-2-(4-sulfophenyl)phenyl]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 170030572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).