4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid

C24H18O8S3 — CID 87077314

IUPAC4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc3c(c2)S(O)(O)c2cc(-c4ccc(S(=O)(=O)O)cc4)ccc2-3)cc1
InChIInChI=1S/C24H18O8S3/c25-33(26)23-13-17(15-1-7-19(8-2-15)34(27,28)29)5-11-21(23)22-12-6-18(14-24(22)33)16-3-9-20(10-4-16)35(30,31)32/h1-14,25-26H,(H,27,28,29)(H,30,31,32)
InChIKeyUPIKHHSWGYKSKI-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.66
Rot. Bonds4

About 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid

4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid (PubChem CID 87077314) has the molecular formula C24H18O8S3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid
PubChem CID87077314
Molecular FormulaC24H18O8S3
Molecular Weight530.60 g/mol
Exact Mass530.02
IUPAC Name4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccc3c(c2)S(O)(O)c2cc(-c4ccc(S(=O)(=O)O)cc4)ccc2-3)cc1
InChIInChI=1S/C24H18O8S3/c25-33(26)23-13-17(15-1-7-19(8-2-15)34(27,28)29)5-11-21(23)22-12-6-18(14-24(22)33)16-3-9-20(10-4-16)35(30,31)32/h1-14,25-26H,(H,27,28,29)(H,30,31,32)
InChIKeyUPIKHHSWGYKSKI-UHFFFAOYSA-N
XLogP5.66
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]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

Related Compounds

4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;urea
CID 158180603
4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
CID 168764295
2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid
CID 57074202
4-[2-ethyl-3-[2-[2-ethyl-1,1-dioxo-6-(4-sulfophenyl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,1-dioxo-1-benzothiophen-6-yl]benzenesulfonic acid
CID 122386727
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
sodium;hydride;4-(4-hydroxyphenyl)benzenesulfonic acid
CID 173457046
4-(2,4,6-triphenylphenyl)benzenesulfonic acid
CID 155640355
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
4-methylbenzenesulfonic acid
CID 157221593
CID 131866586
CID 131866586

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid?
The IUPAC name of 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid (CID 87077314) is 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccc3c(c2)S(O)(O)c2cc(-c4ccc(S(=O)(=O)O)cc4)ccc2-3)cc1.
What is the InChIKey of 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid?
The InChIKey is UPIKHHSWGYKSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O8S3/c25-33(26)23-13-17(15-1-7-19(8-2-15)34(27,28)29)5-11-21(23)22-12-6-18(14-24(22)33)16-3-9-20(10-4-16)35(30,31)32/h1-14,25-26H,(H,27,28,29)(H,30,31,32).
What are the key properties of 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid?
4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid has a molecular weight of 530.60 g/mol, XLogP of 5.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dihydroxy-7-(4-sulfophenyl)dibenzothiophen-3-yl]benzenesulfonic acid is sourced from PubChem (CID 87077314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).