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

C12H13NO4S — CID 23727131

IUPAC3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium
SMILESCS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2ccccc2)C1
InChIInChI=1S/C12H13NO4S/c1-18(15,16)12-9-11(17-13(12)14)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3/b8-7+
InChIKeyMOWLHWYCUOKTFS-BQYQJAHWSA-N
MW267.31 g/mol
LogP1.36
Rot. Bonds2

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

3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium (PubChem CID 23727131) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium.

Molecular Properties

Compound Name3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium
PubChem CID23727131
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium
SMILESCS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2ccccc2)C1
InChIInChI=1S/C12H13NO4S/c1-18(15,16)12-9-11(17-13(12)14)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3/b8-7+
InChIKeyMOWLHWYCUOKTFS-BQYQJAHWSA-N
XLogP1.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfonyl-5-[(E)-2-naphthalen-1-ylethenyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
CID 23727216
(3S)-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162808864
(3S)-6-methoxy-3-(2-phenylethenyl)-3,4-dihydroisochromen-1-one
CID 162809905
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 101138704
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
stilbene;sulfuric acid
CID 67612140
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 170172684
(3R)-5-(4-methylphenyl)-1-oxido-3-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrrol-1-ium
CID 177385441
(2R)-4-methoxy-5-methyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 163190912
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium?
The IUPAC name of 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium (CID 23727131) is 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium.
What is the SMILES notation for 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium?
The canonical SMILES for 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium is CS(=O)(=O)C1=[N+]([O-])OC(/C=C/c2ccccc2)C1.
What is the InChIKey of 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium?
The InChIKey is MOWLHWYCUOKTFS-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-18(15,16)12-9-11(17-13(12)14)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3/b8-7+.
What are the key properties of 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium?
3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium has a molecular weight of 267.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2-oxido-5-[(E)-2-phenylethenyl]-4,5-dihydro-1,2-oxazol-2-ium is sourced from PubChem (CID 23727131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).