2-(3-aminophenyl)benzenesulfonic acid

C12H11NO3S — CID 151953907

IUPAC2-(3-aminophenyl)benzenesulfonic acid
SMILESNc1cccc(-c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C12H11NO3S/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)17(14,15)16/h1-8H,13H2,(H,14,15,16)
InChIKeyTXFSLAQEYKKFPU-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.18
Rot. Bonds2

About 2-(3-aminophenyl)benzenesulfonic acid

2-(3-aminophenyl)benzenesulfonic acid (PubChem CID 151953907) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(3-aminophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)benzenesulfonic acid
PubChem CID151953907
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-(3-aminophenyl)benzenesulfonic acid
SMILESNc1cccc(-c2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C12H11NO3S/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)17(14,15)16/h1-8H,13H2,(H,14,15,16)
InChIKeyTXFSLAQEYKKFPU-UHFFFAOYSA-N
XLogP2.18
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-hydroxyphenyl)benzenesulfonic acid
CID 139847780
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
azulene-1-sulfonic acid
CID 159727462
3-(2-morpholin-4-ylsulfonylphenyl)aniline
CID 66864744
3-[2-(2-phenylphenyl)phenyl]aniline
CID 172502206
1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 154090052
3-(2-methylsulfanylphenyl)aniline
CID 68788837
biphenylene-1,5-disulfonic acid
CID 165163925
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-[2-(2-methylphenyl)phenyl]aniline
CID 174293524

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)benzenesulfonic acid?
The IUPAC name of 2-(3-aminophenyl)benzenesulfonic acid (CID 151953907) is 2-(3-aminophenyl)benzenesulfonic acid.
What is the SMILES notation for 2-(3-aminophenyl)benzenesulfonic acid?
The canonical SMILES for 2-(3-aminophenyl)benzenesulfonic acid is Nc1cccc(-c2ccccc2S(=O)(=O)O)c1.
What is the InChIKey of 2-(3-aminophenyl)benzenesulfonic acid?
The InChIKey is TXFSLAQEYKKFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)17(14,15)16/h1-8H,13H2,(H,14,15,16).
What are the key properties of 2-(3-aminophenyl)benzenesulfonic acid?
2-(3-aminophenyl)benzenesulfonic acid has a molecular weight of 249.29 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)benzenesulfonic acid is sourced from PubChem (CID 151953907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).