3-(4-aminoanilino)benzenesulfonic acid

C12H12N2O3S — CID 19865743

IUPAC3-(4-aminoanilino)benzenesulfonic acid
SMILESNc1ccc(Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C12H12N2O3S/c13-9-4-6-10(7-5-9)14-11-2-1-3-12(8-11)18(15,16)17/h1-8,14H,13H2,(H,15,16,17)
InChIKeyNXAXGYLOHSOTHS-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.26
Rot. Bonds3

About 3-(4-aminoanilino)benzenesulfonic acid

3-(4-aminoanilino)benzenesulfonic acid (PubChem CID 19865743) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(4-aminoanilino)benzenesulfonic acid.

Molecular Properties

Compound Name3-(4-aminoanilino)benzenesulfonic acid
PubChem CID19865743
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-(4-aminoanilino)benzenesulfonic acid
SMILESNc1ccc(Nc2cccc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C12H12N2O3S/c13-9-4-6-10(7-5-9)14-11-2-1-3-12(8-11)18(15,16)17/h1-8,14H,13H2,(H,15,16,17)
InChIKeyNXAXGYLOHSOTHS-UHFFFAOYSA-N
XLogP2.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
CID 88586516
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-aminobenzenesulfonic acid;azane
CID 173113808
4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
CID 152936105
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
1-[3-(4-aminoanilino)phenyl]ethanone
CID 82287829
4-N-(3-methylphenyl)benzene-1,4-diamine
CID 4764078
disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate
CID 126959992
4-methoxy-3-methyl-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
CID 20727148
4-N-(4-aminophenyl)benzene-1,4-diamine
CID 10841
3-[[[4-[bis[4-(3-sulfoanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]amino]methyl]benzenesulfonic acid
CID 59931704
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoanilino)benzenesulfonic acid?
The IUPAC name of 3-(4-aminoanilino)benzenesulfonic acid (CID 19865743) is 3-(4-aminoanilino)benzenesulfonic acid.
What is the SMILES notation for 3-(4-aminoanilino)benzenesulfonic acid?
The canonical SMILES for 3-(4-aminoanilino)benzenesulfonic acid is Nc1ccc(Nc2cccc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3-(4-aminoanilino)benzenesulfonic acid?
The InChIKey is NXAXGYLOHSOTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-9-4-6-10(7-5-9)14-11-2-1-3-12(8-11)18(15,16)17/h1-8,14H,13H2,(H,15,16,17).
What are the key properties of 3-(4-aminoanilino)benzenesulfonic acid?
3-(4-aminoanilino)benzenesulfonic acid has a molecular weight of 264.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoanilino)benzenesulfonic acid is sourced from PubChem (CID 19865743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).