8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium

C15H14NO3S+ — CID 22968466

IUPAC8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCS(=O)(=O)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C15H14NO3S/c1-20(17,18)14-9-5-6-12-10-16(11-19-15(12)14)13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1
InChIKeyDMKXLSBTRKYNRB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.20
Rot. Bonds2

About 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium

8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium (PubChem CID 22968466) has the molecular formula C15H14NO3S+ and a molecular weight of 288.35 g/mol. Its IUPAC name is 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium
PubChem CID22968466
Molecular FormulaC15H14NO3S+
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium
SMILESCS(=O)(=O)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C15H14NO3S/c1-20(17,18)14-9-5-6-12-10-16(11-19-15(12)14)13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1
InChIKeyDMKXLSBTRKYNRB-UHFFFAOYSA-N
XLogP2.20
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.20
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-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium (CID 22968466) is 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium is CS(=O)(=O)c1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is DMKXLSBTRKYNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO3S/c1-20(17,18)14-9-5-6-12-10-16(11-19-15(12)14)13-7-3-2-4-8-13/h2-10H,11H2,1H3/q+1.
What are the key properties of 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium?
8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 288.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 22968466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).