2-amino-5-(3-sulfophenyl)benzenesulfonic acid

C12H11NO6S2 — CID 152510687

IUPAC2-amino-5-(3-sulfophenyl)benzenesulfonic acid
SMILESNc1ccc(-c2cccc(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C12H11NO6S2/c13-11-5-4-9(7-12(11)21(17,18)19)8-2-1-3-10(6-8)20(14,15)16/h1-7H,13H2,(H,14,15,16)(H,17,18,19)
InChIKeyYFKVVFFPVCQYQK-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.43
Rot. Bonds3

About 2-amino-5-(3-sulfophenyl)benzenesulfonic acid

2-amino-5-(3-sulfophenyl)benzenesulfonic acid (PubChem CID 152510687) has the molecular formula C12H11NO6S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-amino-5-(3-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-(3-sulfophenyl)benzenesulfonic acid
PubChem CID152510687
Molecular FormulaC12H11NO6S2
Molecular Weight329.36 g/mol
Exact Mass329.00
IUPAC Name2-amino-5-(3-sulfophenyl)benzenesulfonic acid
SMILESNc1ccc(-c2cccc(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C12H11NO6S2/c13-11-5-4-9(7-12(11)21(17,18)19)8-2-1-3-10(6-8)20(14,15)16/h1-7H,13H2,(H,14,15,16)(H,17,18,19)
InChIKeyYFKVVFFPVCQYQK-UHFFFAOYSA-N
XLogP1.43
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.43
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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Related Compounds

2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
CID 59059894
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
3-(5-ethylfuran-2-yl)benzenesulfonic acid
CID 59935161
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
2-amino-5-iodobenzenesulfonic acid
CID 11087848
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
4-oxo-2-(3-sulfophenyl)chromene-8-sulfonic acid
CID 141472574
CID 172759722
CID 172759722
2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336
3-nitrobenzenesulfonic acid
CID 7387

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 2-amino-5-(3-sulfophenyl)benzenesulfonic acid (CID 152510687) is 2-amino-5-(3-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-(3-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 2-amino-5-(3-sulfophenyl)benzenesulfonic acid is Nc1ccc(-c2cccc(S(=O)(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-(3-sulfophenyl)benzenesulfonic acid?
The InChIKey is YFKVVFFPVCQYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6S2/c13-11-5-4-9(7-12(11)21(17,18)19)8-2-1-3-10(6-8)20(14,15)16/h1-7H,13H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-amino-5-(3-sulfophenyl)benzenesulfonic acid?
2-amino-5-(3-sulfophenyl)benzenesulfonic acid has a molecular weight of 329.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 152510687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).