4-(oxaziridin-3-yl)benzenesulfinic acid

C7H7NO3S — CID 174706746

IUPAC4-(oxaziridin-3-yl)benzenesulfinic acid
SMILESO=S(O)c1ccc(C2NO2)cc1
InChIInChI=1S/C7H7NO3S/c9-12(10)6-3-1-5(2-4-6)7-8-11-7/h1-4,7-8H,(H,9,10)
InChIKeyACBFGLWBHPKKSQ-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.80
Rot. Bonds2

About 4-(oxaziridin-3-yl)benzenesulfinic acid

4-(oxaziridin-3-yl)benzenesulfinic acid (PubChem CID 174706746) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-(oxaziridin-3-yl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(oxaziridin-3-yl)benzenesulfinic acid
PubChem CID174706746
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name4-(oxaziridin-3-yl)benzenesulfinic acid
SMILESO=S(O)c1ccc(C2NO2)cc1
InChIInChI=1S/C7H7NO3S/c9-12(10)6-3-1-5(2-4-6)7-8-11-7/h1-4,7-8H,(H,9,10)
InChIKeyACBFGLWBHPKKSQ-UHFFFAOYSA-N
XLogP0.80
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(oxiran-2-yl)benzenesulfinic acid
CID 174812376
3-phenyloxaziridine
CID 18523120
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
sodium 4-iodobenzenesulfinic acid
CID 22678005
4-(bromomethyl)benzenesulfinic acid
CID 66676412
lithium;benzenesulfinic acid;hydride
CID 173027233
sodium;benzenesulfinic acid;fluoride
CID 174567476
CID 66692277
CID 66692277
4-(N-phenylanilino)benzenesulfinic acid
CID 134528275
4-(4-sulfinophenyl)benzoic acid
CID 66915219
4-(triazol-2-yl)benzenesulfinic acid
CID 68534189
4-diphenylphosphanylbenzenesulfinic acid
CID 164930130

Frequently Asked Questions

What is the IUPAC name of 4-(oxaziridin-3-yl)benzenesulfinic acid?
The IUPAC name of 4-(oxaziridin-3-yl)benzenesulfinic acid (CID 174706746) is 4-(oxaziridin-3-yl)benzenesulfinic acid.
What is the SMILES notation for 4-(oxaziridin-3-yl)benzenesulfinic acid?
The canonical SMILES for 4-(oxaziridin-3-yl)benzenesulfinic acid is O=S(O)c1ccc(C2NO2)cc1.
What is the InChIKey of 4-(oxaziridin-3-yl)benzenesulfinic acid?
The InChIKey is ACBFGLWBHPKKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c9-12(10)6-3-1-5(2-4-6)7-8-11-7/h1-4,7-8H,(H,9,10).
What are the key properties of 4-(oxaziridin-3-yl)benzenesulfinic acid?
4-(oxaziridin-3-yl)benzenesulfinic acid has a molecular weight of 185.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxaziridin-3-yl)benzenesulfinic acid is sourced from PubChem (CID 174706746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).