4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid

C14H16N2O6S2 — CID 87966678

IUPAC4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid
SMILESNCC(N)(c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H16N2O6S2/c15-9-14(16,10-1-5-12(6-2-10)23(17,18)19)11-3-7-13(8-4-11)24(20,21)22/h1-8H,9,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyVRQIDDVPYRYECK-UHFFFAOYSA-N
MW372.42 g/mol
LogP0.34
Rot. Bonds5

About 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid

4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid (PubChem CID 87966678) has the molecular formula C14H16N2O6S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid
PubChem CID87966678
Molecular FormulaC14H16N2O6S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC Name4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid
SMILESNCC(N)(c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H16N2O6S2/c15-9-14(16,10-1-5-12(6-2-10)23(17,18)19)11-3-7-13(8-4-11)24(20,21)22/h1-8H,9,15-16H2,(H,17,18,19)(H,20,21,22)
InChIKeyVRQIDDVPYRYECK-UHFFFAOYSA-N
XLogP0.34
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 ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid?
The IUPAC name of 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid (CID 87966678) is 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid is NCC(N)(c1ccc(S(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid?
The InChIKey is VRQIDDVPYRYECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S2/c15-9-14(16,10-1-5-12(6-2-10)23(17,18)19)11-3-7-13(8-4-11)24(20,21)22/h1-8H,9,15-16H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid?
4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid has a molecular weight of 372.42 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-diamino-1-(4-sulfophenyl)ethyl]benzenesulfonic acid is sourced from PubChem (CID 87966678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).