2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane

C11H12O4S — CID 15480608

IUPAC2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane
SMILESO=S(=O)(/C=C/OCC1CO1)c1ccccc1
InChIInChI=1S/C11H12O4S/c12-16(13,11-4-2-1-3-5-11)7-6-14-8-10-9-15-10/h1-7,10H,8-9H2/b7-6+
InChIKeySIMRTPVXGTVTKF-VOTSOKGWSA-N
MW240.28 g/mol
LogP1.35
Rot. Bonds5

About 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane

2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane (PubChem CID 15480608) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane
PubChem CID15480608
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane
SMILESO=S(=O)(/C=C/OCC1CO1)c1ccccc1
InChIInChI=1S/C11H12O4S/c12-16(13,11-4-2-1-3-5-11)7-6-14-8-10-9-15-10/h1-7,10H,8-9H2/b7-6+
InChIKeySIMRTPVXGTVTKF-VOTSOKGWSA-N
XLogP1.35
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1-Dioxo-3-2,3-dihydrothienyl benzenesulfonate
CID 2831158
2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
2-Ethoxyethylsulfonylbenzene
CID 44377531
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
CID 14593287
Oxiran-2-ylmethyl 4-fluorobenzenesulfonate
CID 286837
2-(Benzenesulfonyl)-3-(trifluoromethyl)oxirane
CID 21100218
Oxiran-2-ylmethyl benzenesulfonate
CID 286828
2-[(Phenylsulfinyl)methyl]oxirane
CID 545144
Benzene, [(2-methoxyethenyl)sulfonyl]-, (E)-
CID 5367013
[(2S,3S)-3-[(E)-2-(benzenesulfonyl)ethenyl]oxiran-2-yl]methanol
CID 11184049

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane?
The IUPAC name of 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane (CID 15480608) is 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane?
The canonical SMILES for 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane is O=S(=O)(/C=C/OCC1CO1)c1ccccc1.
What is the InChIKey of 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane?
The InChIKey is SIMRTPVXGTVTKF-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12O4S/c12-16(13,11-4-2-1-3-5-11)7-6-14-8-10-9-15-10/h1-7,10H,8-9H2/b7-6+.
What are the key properties of 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane?
2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane has a molecular weight of 240.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-(benzenesulfonyl)ethenoxy]methyl]oxirane is sourced from PubChem (CID 15480608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).