2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid

C32H34O9S3 — CID 89065484

IUPAC2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(C(C)(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C32H34O9S3/c1-31(2,3)23-9-13-25(14-10-23)42(33,34)26-15-11-24(12-16-26)41-28-18-8-22(20-30(28)44(38,39)40)21-7-17-27(32(4,5)6)29(19-21)43(35,36)37/h7-20H,1-6H3,(H,35,36,37)(H,38,39,40)
InChIKeyQERYRODOYQLJNV-UHFFFAOYSA-N
MW658.82 g/mol
LogP7.07
Rot. Bonds7

About 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid

2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid (PubChem CID 89065484) has the molecular formula C32H34O9S3 and a molecular weight of 658.82 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
PubChem CID89065484
Molecular FormulaC32H34O9S3
Molecular Weight658.82 g/mol
Exact Mass658.14
IUPAC Name2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(C(C)(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C32H34O9S3/c1-31(2,3)23-9-13-25(14-10-23)42(33,34)26-15-11-24(12-16-26)41-28-18-8-22(20-30(28)44(38,39)40)21-7-17-27(32(4,5)6)29(19-21)43(35,36)37/h7-20H,1-6H3,(H,35,36,37)(H,38,39,40)
InChIKeyQERYRODOYQLJNV-UHFFFAOYSA-N
XLogP7.07
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid?
The IUPAC name of 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid (CID 89065484) is 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid.
What is the SMILES notation for 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid?
The canonical SMILES for 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid is CC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(C(C)(C)C)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid?
The InChIKey is QERYRODOYQLJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O9S3/c1-31(2,3)23-9-13-25(14-10-23)42(33,34)26-15-11-24(12-16-26)41-28-18-8-22(20-30(28)44(38,39)40)21-7-17-27(32(4,5)6)29(19-21)43(35,36)37/h7-20H,1-6H3,(H,35,36,37)(H,38,39,40).
What are the key properties of 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid?
2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid has a molecular weight of 658.82 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]-3-sulfophenyl]benzenesulfonic acid is sourced from PubChem (CID 89065484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).