4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid

C42H30O18S6 — CID 10290604

IUPAC4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c2-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C42H30O18S6/c43-61(44,45)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)62(46,47)48)40(28-7-19-34(20-8-28)64(52,53)54)42(30-11-23-36(24-12-30)66(58,59)60)41(29-9-21-35(22-10-29)65(55,56)57)39(37)27-5-17-33(18-6-27)63(49,50)51/h1-24H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKeySIJMWTBYLYPRGQ-UHFFFAOYSA-N
MW1015.09 g/mol
LogP7.17
Rot. Bonds12

About 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid

4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid (PubChem CID 10290604) has the molecular formula C42H30O18S6 and a molecular weight of 1015.09 g/mol. Its IUPAC name is 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid
PubChem CID10290604
Molecular FormulaC42H30O18S6
Molecular Weight1015.09 g/mol
Exact Mass1013.98
IUPAC Name4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c2-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C42H30O18S6/c43-61(44,45)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)62(46,47)48)40(28-7-19-34(20-8-28)64(52,53)54)42(30-11-23-36(24-12-30)66(58,59)60)41(29-9-21-35(22-10-29)65(55,56)57)39(37)27-5-17-33(18-6-27)63(49,50)51/h1-24H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKeySIJMWTBYLYPRGQ-UHFFFAOYSA-N
XLogP7.17
TPSA326.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.09
LogP ≤ 57.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid?
The IUPAC name of 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid (CID 10290604) is 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c(-c3ccc(S(=O)(=O)O)cc3)c2-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid?
The InChIKey is SIJMWTBYLYPRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O18S6/c43-61(44,45)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)62(46,47)48)40(28-7-19-34(20-8-28)64(52,53)54)42(30-11-23-36(24-12-30)66(58,59)60)41(29-9-21-35(22-10-29)65(55,56)57)39(37)27-5-17-33(18-6-27)63(49,50)51/h1-24H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60).
What are the key properties of 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid?
4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid has a molecular weight of 1015.09 g/mol, XLogP of 7.17, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4,5,6-pentakis(4-sulfophenyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 10290604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).