8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium

C20H16NO3S+ — CID 22968387

IUPAC8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESO=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C20H16NO3S/c22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17/h1-14H,15H2/q+1
InChIKeyUUMWGSKJKCGDMP-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.63
Rot. Bonds3

About 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium

8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968387) has the molecular formula C20H16NO3S+ and a molecular weight of 350.42 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968387
Molecular FormulaC20H16NO3S+
Molecular Weight350.42 g/mol
Exact Mass350.08
IUPAC Name8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESO=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C20H16NO3S/c22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17/h1-14H,15H2/q+1
InChIKeyUUMWGSKJKCGDMP-UHFFFAOYSA-N
XLogP3.63
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968387) is 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium is O=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is UUMWGSKJKCGDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO3S/c22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17/h1-14H,15H2/q+1.
What are the key properties of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium?
8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 350.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).