2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid

C8H9NO5S2 — CID 21044238

IUPAC2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid
SMILESC=COOSc1ccc(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H9NO5S2/c1-2-13-14-15-6-3-4-7(9)8(5-6)16(10,11)12/h2-5H,1,9H2,(H,10,11,12)
InChIKeyYCZRJLUKLISXAF-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.61
Rot. Bonds5

About 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid

2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid (PubChem CID 21044238) has the molecular formula C8H9NO5S2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid
PubChem CID21044238
Molecular FormulaC8H9NO5S2
Molecular Weight263.30 g/mol
Exact Mass262.99
IUPAC Name2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid
SMILESC=COOSc1ccc(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H9NO5S2/c1-2-13-14-15-6-3-4-7(9)8(5-6)16(10,11)12/h2-5H,1,9H2,(H,10,11,12)
InChIKeyYCZRJLUKLISXAF-UHFFFAOYSA-N
XLogP1.61
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-iodobenzenesulfonic acid
CID 11087848
2-amino-5-[4-amino-3-(trihydroxy-λ4-sulfanyl)phenyl]benzenesulfonic acid
CID 59059894
4-amino-6-ethenylbenzene-1,3-disulfonic acid
CID 88635453
2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
2-(3-hydroxypropyl)-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 21305692
2-amino-5-(3-sulfophenyl)benzenesulfonic acid
CID 152510687
4-amino-3-ethenylbenzenesulfonic acid
CID 59131566
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
4-amino-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 124926997

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid?
The IUPAC name of 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid (CID 21044238) is 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid?
The canonical SMILES for 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid is C=COOSc1ccc(N)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid?
The InChIKey is YCZRJLUKLISXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S2/c1-2-13-14-15-6-3-4-7(9)8(5-6)16(10,11)12/h2-5H,1,9H2,(H,10,11,12).
What are the key properties of 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid?
2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid has a molecular weight of 263.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethenylperoxysulfanylbenzenesulfonic acid is sourced from PubChem (CID 21044238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).