2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid

C38H30O11S3 — CID 58214158

IUPAC2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3c(-c4ccc(S(=O)(=O)O)cc4)cc(-c4ccc(C)c(-c5ccccc5)c4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C38H30O11S3/c1-24-8-9-28(20-33(24)26-6-4-3-5-7-26)30-21-34(27-12-17-32(18-13-27)50(39,40)41)38(37(23-30)52(45,46)47)49-31-15-10-25(11-16-31)29-14-19-35(48-2)36(22-29)51(42,43)44/h3-23H,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKeyPFAQZZZQKXFDBY-UHFFFAOYSA-N
MW758.85 g/mol
LogP8.20
Rot. Bonds10

About 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid

2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid (PubChem CID 58214158) has the molecular formula C38H30O11S3 and a molecular weight of 758.85 g/mol. Its IUPAC name is 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid
PubChem CID58214158
Molecular FormulaC38H30O11S3
Molecular Weight758.85 g/mol
Exact Mass758.10
IUPAC Name2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3c(-c4ccc(S(=O)(=O)O)cc4)cc(-c4ccc(C)c(-c5ccccc5)c4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C38H30O11S3/c1-24-8-9-28(20-33(24)26-6-4-3-5-7-26)30-21-34(27-12-17-32(18-13-27)50(39,40)41)38(37(23-30)52(45,46)47)49-31-15-10-25(11-16-31)29-14-19-35(48-2)36(22-29)51(42,43)44/h3-23H,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKeyPFAQZZZQKXFDBY-UHFFFAOYSA-N
XLogP8.20
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.85
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)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 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid (CID 58214158) is 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid is COc1ccc(-c2ccc(Oc3c(-c4ccc(S(=O)(=O)O)cc4)cc(-c4ccc(C)c(-c5ccccc5)c4)cc3S(=O)(=O)O)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid?
The InChIKey is PFAQZZZQKXFDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O11S3/c1-24-8-9-28(20-33(24)26-6-4-3-5-7-26)30-21-34(27-12-17-32(18-13-27)50(39,40)41)38(37(23-30)52(45,46)47)49-31-15-10-25(11-16-31)29-14-19-35(48-2)36(22-29)51(42,43)44/h3-23H,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47).
What are the key properties of 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid?
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid has a molecular weight of 758.85 g/mol, XLogP of 8.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methyl-3-phenylphenyl)-3-(4-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 58214158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).