sodium 2-benzamidoethanesulfinoperoxoic acid

C9H11NNaO4S+ — CID 54609891

IUPACsodium 2-benzamidoethanesulfinoperoxoic acid
SMILESO=C(NCCS(=O)OO)c1ccccc1.[Na+]
InChIInChI=1S/C9H11NO4S.Na/c11-9(8-4-2-1-3-5-8)10-6-7-15(13)14-12;/h1-5,12H,6-7H2,(H,10,11);/q;+1
InChIKeyQOPORGGHXDUPFA-UHFFFAOYSA-N
MW252.25 g/mol
LogP-2.43
Rot. Bonds5

About sodium 2-benzamidoethanesulfinoperoxoic acid

sodium 2-benzamidoethanesulfinoperoxoic acid (PubChem CID 54609891) has the molecular formula C9H11NNaO4S+ and a molecular weight of 252.25 g/mol. Its IUPAC name is sodium 2-benzamidoethanesulfinoperoxoic acid.

Molecular Properties

Compound Namesodium 2-benzamidoethanesulfinoperoxoic acid
PubChem CID54609891
Molecular FormulaC9H11NNaO4S+
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Namesodium 2-benzamidoethanesulfinoperoxoic acid
SMILESO=C(NCCS(=O)OO)c1ccccc1.[Na+]
InChIInChI=1S/C9H11NO4S.Na/c11-9(8-4-2-1-3-5-8)10-6-7-15(13)14-12;/h1-5,12H,6-7H2,(H,10,11);/q;+1
InChIKeyQOPORGGHXDUPFA-UHFFFAOYSA-N
XLogP-2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-2.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
3-benzamidopropyl sulfite
CID 174467673
4-fluoro-N-[2-[(R)-phenylsulfinyl]ethyl]benzamide
CID 99773991
benzoic acid;N-(2-hydroxyethyl)benzamide
CID 68510330
N-[2-(hydroxymethylamino)ethyl]benzamide
CID 89240823
2-benzamidoethyl(chloro)mercury
CID 70399484
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-(2-sulfonylethyl)benzamide
CID 151291647
N-(3-cyanopropyl)benzamide
CID 62666234
N-[2-[(R)-benzylsulfinyl]ethyl]-4-methylbenzamide
CID 95619655
N-[2-(methylcarbamoylamino)ethyl]benzamide
CID 47152136
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726

Frequently Asked Questions

What is the IUPAC name of sodium 2-benzamidoethanesulfinoperoxoic acid?
The IUPAC name of sodium 2-benzamidoethanesulfinoperoxoic acid (CID 54609891) is sodium 2-benzamidoethanesulfinoperoxoic acid.
What is the SMILES notation for sodium 2-benzamidoethanesulfinoperoxoic acid?
The canonical SMILES for sodium 2-benzamidoethanesulfinoperoxoic acid is O=C(NCCS(=O)OO)c1ccccc1.[Na+].
What is the InChIKey of sodium 2-benzamidoethanesulfinoperoxoic acid?
The InChIKey is QOPORGGHXDUPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S.Na/c11-9(8-4-2-1-3-5-8)10-6-7-15(13)14-12;/h1-5,12H,6-7H2,(H,10,11);/q;+1.
What are the key properties of sodium 2-benzamidoethanesulfinoperoxoic acid?
sodium 2-benzamidoethanesulfinoperoxoic acid has a molecular weight of 252.25 g/mol, XLogP of -2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-benzamidoethanesulfinoperoxoic acid is sourced from PubChem (CID 54609891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).