2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid

C16H12N4O6S3 — CID 143390715

IUPAC2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid
SMILESNc1ccc(-n2nc3ccc4c(S(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)O
InChIInChI=1S/C16H12N4O6S3/c17-12-3-1-8(5-15(12)29(25)26)20-18-13-4-2-10-11(16(13)19-20)6-9(27(21)22)7-14(10)28(23)24/h1-7H,17H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyHWNFVSCUPVMQHO-UHFFFAOYSA-N
MW452.50 g/mol
LogP1.90
Rot. Bonds4

About 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid

2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid (PubChem CID 143390715) has the molecular formula C16H12N4O6S3 and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid.

Molecular Properties

Compound Name2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid
PubChem CID143390715
Molecular FormulaC16H12N4O6S3
Molecular Weight452.50 g/mol
Exact Mass451.99
IUPAC Name2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid
SMILESNc1ccc(-n2nc3ccc4c(S(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)O
InChIInChI=1S/C16H12N4O6S3/c17-12-3-1-8(5-15(12)29(25)26)20-18-13-4-2-10-11(16(13)19-20)6-9(27(21)22)7-14(10)28(23)24/h1-7H,17H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyHWNFVSCUPVMQHO-UHFFFAOYSA-N
XLogP1.90
TPSA168.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid?
The IUPAC name of 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid (CID 143390715) is 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid.
What is the SMILES notation for 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid?
The canonical SMILES for 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid is Nc1ccc(-n2nc3ccc4c(S(=O)O)cc(S(=O)O)cc4c3n2)cc1S(=O)O.
What is the InChIKey of 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid?
The InChIKey is HWNFVSCUPVMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6S3/c17-12-3-1-8(5-15(12)29(25)26)20-18-13-4-2-10-11(16(13)19-20)6-9(27(21)22)7-14(10)28(23)24/h1-7H,17H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid?
2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid has a molecular weight of 452.50 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-sulfinophenyl)benzo[e]benzotriazole-6,8-disulfinic acid is sourced from PubChem (CID 143390715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).