3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid

C26H19N3O5S2 — CID 135856088

IUPAC3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)c(/N=N/c3ccccc3S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C26H19N3O5S2/c30-35(31,19-11-5-2-6-12-19)24-14-8-7-13-23(24)28-29-26-21-17-20(36(32,33)34)15-16-22(21)27-25(26)18-9-3-1-4-10-18/h1-17,27H,(H,32,33,34)/b29-28+
InChIKeyXFTAPGSPMBSPQB-ZQHSETAFSA-N
MW517.59 g/mol
LogP6.33
Rot. Bonds6

About 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid

3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid (PubChem CID 135856088) has the molecular formula C26H19N3O5S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid
PubChem CID135856088
Molecular FormulaC26H19N3O5S2
Molecular Weight517.59 g/mol
Exact Mass517.08
IUPAC Name3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)c(/N=N/c3ccccc3S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C26H19N3O5S2/c30-35(31,19-11-5-2-6-12-19)24-14-8-7-13-23(24)28-29-26-21-17-20(36(32,33)34)15-16-22(21)27-25(26)18-9-3-1-4-10-18/h1-17,27H,(H,32,33,34)/b29-28+
InChIKeyXFTAPGSPMBSPQB-ZQHSETAFSA-N
XLogP6.33
TPSA129.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 135666596
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135979722
CID 6330612
CID 6330612
1-(benzenesulfonyl)-2-nitrosobenzene
CID 24977548
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360
CID 170845569
CID 170845569
3-[(2-chlorophenyl)diazenyl]-2-hydroxy-N-(thiophen-2-ylmethyl)-1H-indole-5-sulfonamide
CID 135971735
2-phenyl-5-pyrrolidin-1-ylsulfonyl-1H-indole-3-carbaldehyde
CID 4683666
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid?
The IUPAC name of 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid (CID 135856088) is 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid.
What is the SMILES notation for 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid?
The canonical SMILES for 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid is O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)c(/N=N/c3ccccc3S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid?
The InChIKey is XFTAPGSPMBSPQB-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H19N3O5S2/c30-35(31,19-11-5-2-6-12-19)24-14-8-7-13-23(24)28-29-26-21-17-20(36(32,33)34)15-16-22(21)27-25(26)18-9-3-1-4-10-18/h1-17,27H,(H,32,33,34)/b29-28+.
What are the key properties of 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid?
3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid has a molecular weight of 517.59 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid is sourced from PubChem (CID 135856088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).