5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid

C13H12N2O9S3 — CID 159194717

IUPAC5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cccc(C/N=N/c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C13H12N2O9S3/c16-25(17,18)11-3-1-2-9(4-11)8-14-15-10-5-12(26(19,20)21)7-13(6-10)27(22,23)24/h1-7H,8H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)/b15-14+
InChIKeyLRSQIYAZMMWOKX-CCEZHUSRSA-N
MW436.45 g/mol
LogP1.71
Rot. Bonds6

About 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid

5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid (PubChem CID 159194717) has the molecular formula C13H12N2O9S3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid
PubChem CID159194717
Molecular FormulaC13H12N2O9S3
Molecular Weight436.45 g/mol
Exact Mass435.97
IUPAC Name5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid
SMILESO=S(=O)(O)c1cccc(C/N=N/c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C13H12N2O9S3/c16-25(17,18)11-3-1-2-9(4-11)8-14-15-10-5-12(26(19,20)21)7-13(6-10)27(22,23)24/h1-7H,8H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)/b15-14+
InChIKeyLRSQIYAZMMWOKX-CCEZHUSRSA-N
XLogP1.71
TPSA187.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid (CID 159194717) is 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid is O=S(=O)(O)c1cccc(C/N=N/c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)c1.
What is the InChIKey of 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid?
The InChIKey is LRSQIYAZMMWOKX-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H12N2O9S3/c16-25(17,18)11-3-1-2-9(4-11)8-14-15-10-5-12(26(19,20)21)7-13(6-10)27(22,23)24/h1-7H,8H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)/b15-14+.
What are the key properties of 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid?
5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid has a molecular weight of 436.45 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-sulfophenyl)methyldiazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 159194717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).