2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid

C13H14N2O6S2 — CID 169386947

IUPAC2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)O)c(CNNc2ccccc2)c1
InChIInChI=1S/C13H14N2O6S2/c16-22(17,18)12-6-7-13(23(19,20)21)10(8-12)9-14-15-11-4-2-1-3-5-11/h1-8,14-15H,9H2,(H,16,17,18)(H,19,20,21)
InChIKeyODUFXDWSRKCBSC-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.30
Rot. Bonds6

About 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid

2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid (PubChem CID 169386947) has the molecular formula C13H14N2O6S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid
PubChem CID169386947
Molecular FormulaC13H14N2O6S2
Molecular Weight358.40 g/mol
Exact Mass358.03
IUPAC Name2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid
SMILESO=S(=O)(O)c1ccc(S(=O)(=O)O)c(CNNc2ccccc2)c1
InChIInChI=1S/C13H14N2O6S2/c16-22(17,18)12-6-7-13(23(19,20)21)10(8-12)9-14-15-11-4-2-1-3-5-11/h1-8,14-15H,9H2,(H,16,17,18)(H,19,20,21)
InChIKeyODUFXDWSRKCBSC-UHFFFAOYSA-N
XLogP1.30
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic 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-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid (CID 169386947) is 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid is O=S(=O)(O)c1ccc(S(=O)(=O)O)c(CNNc2ccccc2)c1.
What is the InChIKey of 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid?
The InChIKey is ODUFXDWSRKCBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S2/c16-22(17,18)12-6-7-13(23(19,20)21)10(8-12)9-14-15-11-4-2-1-3-5-11/h1-8,14-15H,9H2,(H,16,17,18)(H,19,20,21).
What are the key properties of 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid?
2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid has a molecular weight of 358.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylhydrazinyl)methyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 169386947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).