1-(2-aminophenyl)ethane-1,1-disulfonic acid

C8H11NO6S2 — CID 87755630

IUPAC1-(2-aminophenyl)ethane-1,1-disulfonic acid
SMILESCC(c1ccccc1N)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H11NO6S2/c1-8(16(10,11)12,17(13,14)15)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3,(H,10,11,12)(H,13,14,15)
InChIKeyJEQOSZJJDLUWAP-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.22
Rot. Bonds3

About 1-(2-aminophenyl)ethane-1,1-disulfonic acid

1-(2-aminophenyl)ethane-1,1-disulfonic acid (PubChem CID 87755630) has the molecular formula C8H11NO6S2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(2-aminophenyl)ethane-1,1-disulfonic acid.

Molecular Properties

Compound Name1-(2-aminophenyl)ethane-1,1-disulfonic acid
PubChem CID87755630
Molecular FormulaC8H11NO6S2
Molecular Weight281.31 g/mol
Exact Mass281.00
IUPAC Name1-(2-aminophenyl)ethane-1,1-disulfonic acid
SMILESCC(c1ccccc1N)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H11NO6S2/c1-8(16(10,11)12,17(13,14)15)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3,(H,10,11,12)(H,13,14,15)
InChIKeyJEQOSZJJDLUWAP-UHFFFAOYSA-N
XLogP0.22
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(2-aminophenyl)ethane-1,1-disulfonic acid?
The IUPAC name of 1-(2-aminophenyl)ethane-1,1-disulfonic acid (CID 87755630) is 1-(2-aminophenyl)ethane-1,1-disulfonic acid.
What is the SMILES notation for 1-(2-aminophenyl)ethane-1,1-disulfonic acid?
The canonical SMILES for 1-(2-aminophenyl)ethane-1,1-disulfonic acid is CC(c1ccccc1N)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(2-aminophenyl)ethane-1,1-disulfonic acid?
The InChIKey is JEQOSZJJDLUWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6S2/c1-8(16(10,11)12,17(13,14)15)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3,(H,10,11,12)(H,13,14,15).
What are the key properties of 1-(2-aminophenyl)ethane-1,1-disulfonic acid?
1-(2-aminophenyl)ethane-1,1-disulfonic acid has a molecular weight of 281.31 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)ethane-1,1-disulfonic acid is sourced from PubChem (CID 87755630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).