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

C27H22O9S2 — CID 58711283

IUPAC5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(C(=O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C27H22O9S2/c1-27(20-6-10-22(28)11-7-20,21-8-12-23(29)13-9-21)19-4-2-17(3-5-19)26(30)18-14-24(37(31,32)33)16-25(15-18)38(34,35)36/h2-16,28-29H,1H3,(H,31,32,33)(H,34,35,36)
InChIKeyAXIMNQFBVMYXGY-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.18
Rot. Bonds7

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

5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid (PubChem CID 58711283) has the molecular formula C27H22O9S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid
PubChem CID58711283
Molecular FormulaC27H22O9S2
Molecular Weight554.60 g/mol
Exact Mass554.07
IUPAC Name5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(C(=O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C27H22O9S2/c1-27(20-6-10-22(28)11-7-20,21-8-12-23(29)13-9-21)19-4-2-17(3-5-19)26(30)18-14-24(37(31,32)33)16-25(15-18)38(34,35)36/h2-16,28-29H,1H3,(H,31,32,33)(H,34,35,36)
InChIKeyAXIMNQFBVMYXGY-UHFFFAOYSA-N
XLogP4.18
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.18
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-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid (CID 58711283) is 5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(C(=O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid?
The InChIKey is AXIMNQFBVMYXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O9S2/c1-27(20-6-10-22(28)11-7-20,21-8-12-23(29)13-9-21)19-4-2-17(3-5-19)26(30)18-14-24(37(31,32)33)16-25(15-18)38(34,35)36/h2-16,28-29H,1H3,(H,31,32,33)(H,34,35,36).
What are the key properties of 5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid?
5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid has a molecular weight of 554.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,1-bis(4-hydroxyphenyl)ethyl]benzoyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 58711283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).