3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid

C16H16N2O8S2 — CID 135800105

IUPAC3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/C=N/CC/N=C/c2ccc(S(=O)(=O)O)cc2O)c(O)c1
InChIInChI=1S/C16H16N2O8S2/c19-15-7-13(27(21,22)23)3-1-11(15)9-17-5-6-18-10-12-2-4-14(8-16(12)20)28(24,25)26/h1-4,7-10,19-20H,5-6H2,(H,21,22,23)(H,24,25,26)/b17-9+,18-10+
InChIKeyQINNVARXFSHQFC-BEQMOXJMSA-N
MW428.44 g/mol
LogP1.13
Rot. Bonds7

About 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid

3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid (PubChem CID 135800105) has the molecular formula C16H16N2O8S2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
PubChem CID135800105
Molecular FormulaC16H16N2O8S2
Molecular Weight428.44 g/mol
Exact Mass428.03
IUPAC Name3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/C=N/CC/N=C/c2ccc(S(=O)(=O)O)cc2O)c(O)c1
InChIInChI=1S/C16H16N2O8S2/c19-15-7-13(27(21,22)23)3-1-11(15)9-17-5-6-18-10-12-2-4-14(8-16(12)20)28(24,25)26/h1-4,7-10,19-20H,5-6H2,(H,21,22,23)(H,24,25,26)/b17-9+,18-10+
InChIKeyQINNVARXFSHQFC-BEQMOXJMSA-N
XLogP1.13
TPSA173.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid?
The IUPAC name of 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid (CID 135800105) is 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid?
The canonical SMILES for 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(/C=N/CC/N=C/c2ccc(S(=O)(=O)O)cc2O)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid?
The InChIKey is QINNVARXFSHQFC-BEQMOXJMSA-N. The full InChI is InChI=1S/C16H16N2O8S2/c19-15-7-13(27(21,22)23)3-1-11(15)9-17-5-6-18-10-12-2-4-14(8-16(12)20)28(24,25)26/h1-4,7-10,19-20H,5-6H2,(H,21,22,23)(H,24,25,26)/b17-9+,18-10+.
What are the key properties of 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid?
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid has a molecular weight of 428.44 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid is sourced from PubChem (CID 135800105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).