3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium

C16H15NO4S — CID 23727216

IUPAC3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
SMILESCS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2cccc3ccccc23)C1
InChIInChI=1S/C16H15NO4S/c1-22(19,20)16-11-14(21-17(16)18)10-9-13-7-4-6-12-5-2-3-8-15(12)13/h2-10,14H,11H2,1H3/b10-9+
InChIKeyCYRDYIVKYQFYNR-MDZDMXLPSA-N
MW317.37 g/mol
LogP2.51
Rot. Bonds2

About 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium

3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium (PubChem CID 23727216) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium.

Molecular Properties

Compound Name3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
PubChem CID23727216
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
SMILESCS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2cccc3ccccc23)C1
InChIInChI=1S/C16H15NO4S/c1-22(19,20)16-11-14(21-17(16)18)10-9-13-7-4-6-12-5-2-3-8-15(12)13/h2-10,14H,11H2,1H3/b10-9+
InChIKeyCYRDYIVKYQFYNR-MDZDMXLPSA-N
XLogP2.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The IUPAC name of 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium (CID 23727216) is 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium.
What is the SMILES notation for 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The canonical SMILES for 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium is CS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2cccc3ccccc23)C1.
What is the InChIKey of 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The InChIKey is CYRDYIVKYQFYNR-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-22(19,20)16-11-14(21-17(16)18)10-9-13-7-4-6-12-5-2-3-8-15(12)13/h2-10,14H,11H2,1H3/b10-9+.
What are the key properties of 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium has a molecular weight of 317.37 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium is sourced from PubChem (CID 23727216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).