5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid

C14H16N2O6S2 — CID 5134319

IUPAC5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
SMILESNc1ccc(CCc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h3-8H,1-2,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyCAPKHWMXDRXDIC-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.13
Rot. Bonds5

About 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid

5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid (PubChem CID 5134319) has the molecular formula C14H16N2O6S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
PubChem CID5134319
Molecular FormulaC14H16N2O6S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC Name5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
SMILESNc1ccc(CCc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h3-8H,1-2,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyCAPKHWMXDRXDIC-UHFFFAOYSA-N
XLogP1.13
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid (CID 5134319) is 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid is Nc1ccc(CCc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid?
The InChIKey is CAPKHWMXDRXDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h3-8H,1-2,15-16H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid?
5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid has a molecular weight of 372.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid is sourced from PubChem (CID 5134319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).