5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid

C26H20O9S2 — CID 58711287

IUPAC5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid
SMILESO=C(c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C26H20O9S2/c27-21-9-5-17(6-10-21)25(18-7-11-22(28)12-8-18)16-1-3-19(4-2-16)26(29)20-13-23(36(30,31)32)15-24(14-20)37(33,34)35/h1-15,25,27-28H,(H,30,31,32)(H,33,34,35)
InChIKeyRDCNRMHNRWIUGV-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.00
Rot. Bonds7

About 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid

5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid (PubChem CID 58711287) has the molecular formula C26H20O9S2 and a molecular weight of 540.57 g/mol. Its IUPAC name is 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid
PubChem CID58711287
Molecular FormulaC26H20O9S2
Molecular Weight540.57 g/mol
Exact Mass540.05
IUPAC Name5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid
SMILESO=C(c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C26H20O9S2/c27-21-9-5-17(6-10-21)25(18-7-11-22(28)12-8-18)16-1-3-19(4-2-16)26(29)20-13-23(36(30,31)32)15-24(14-20)37(33,34)35/h1-15,25,27-28H,(H,30,31,32)(H,33,34,35)
InChIKeyRDCNRMHNRWIUGV-UHFFFAOYSA-N
XLogP4.00
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid (CID 58711287) is 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid is O=C(c1ccc(C(c2ccc(O)cc2)c2ccc(O)cc2)cc1)c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid?
The InChIKey is RDCNRMHNRWIUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O9S2/c27-21-9-5-17(6-10-21)25(18-7-11-22(28)12-8-18)16-1-3-19(4-2-16)26(29)20-13-23(36(30,31)32)15-24(14-20)37(33,34)35/h1-15,25,27-28H,(H,30,31,32)(H,33,34,35).
What are the key properties of 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid?
5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid has a molecular weight of 540.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bis(4-hydroxyphenyl)methyl]benzoyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 58711287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).