2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid

C16H13NO4S — CID 87701047

IUPAC2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid
SMILESCC(=O)N1C(c2ccccc2)=C1c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H13NO4S/c1-11(18)17-15(12-7-3-2-4-8-12)16(17)13-9-5-6-10-14(13)22(19,20)21/h2-10H,1H3,(H,19,20,21)
InChIKeyVUDAMBKTCZCKPJ-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.62
Rot. Bonds3

About 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid

2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid (PubChem CID 87701047) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid
PubChem CID87701047
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid
SMILESCC(=O)N1C(c2ccccc2)=C1c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H13NO4S/c1-11(18)17-15(12-7-3-2-4-8-12)16(17)13-9-5-6-10-14(13)22(19,20)21/h2-10H,1H3,(H,19,20,21)
InChIKeyVUDAMBKTCZCKPJ-UHFFFAOYSA-N
XLogP2.62
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid?
The IUPAC name of 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid (CID 87701047) is 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid is CC(=O)N1C(c2ccccc2)=C1c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid?
The InChIKey is VUDAMBKTCZCKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-11(18)17-15(12-7-3-2-4-8-12)16(17)13-9-5-6-10-14(13)22(19,20)21/h2-10H,1H3,(H,19,20,21).
What are the key properties of 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid?
2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid has a molecular weight of 315.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetyl-3-phenylazirin-2-yl)benzenesulfonic acid is sourced from PubChem (CID 87701047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).