[(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene

C11H14O4S — CID 12827097

IUPAC[(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene
SMILESCOC(/C=C/S(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C11H14O4S/c1-14-11(15-2)8-9-16(12,13)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b9-8+
InChIKeyGKQMEFLQWDPEHR-CMDGGOBGSA-N
MW242.30 g/mol
LogP1.59
Rot. Bonds5

About [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene

[(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene (PubChem CID 12827097) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene
PubChem CID12827097
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name[(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene
SMILESCOC(/C=C/S(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C11H14O4S/c1-14-11(15-2)8-9-16(12,13)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b9-8+
InChIKeyGKQMEFLQWDPEHR-CMDGGOBGSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-Ethoxyethylsulfonylbenzene
CID 44377531
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
CID 2257821
Methyl (2E)-3-(phenylsulfonyl)-2-propenoate
CID 5371447
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
Benzene, [(2-methoxyethenyl)sulfonyl]-, (E)-
CID 5367013
2-Prop-2-enoxyprop-2-enylsulfonylbenzene
CID 12808968
Methoxyvinyl phenyl sulfone
CID 555277
[(2,2-Dimethoxyethyl)thio]benzene
CID 10584119

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene?
The IUPAC name of [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene (CID 12827097) is [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene is COC(/C=C/S(=O)(=O)c1ccccc1)OC.
What is the InChIKey of [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene?
The InChIKey is GKQMEFLQWDPEHR-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H14O4S/c1-14-11(15-2)8-9-16(12,13)10-6-4-3-5-7-10/h3-9,11H,1-2H3/b9-8+.
What are the key properties of [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene?
[(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene has a molecular weight of 242.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dimethoxyprop-1-enyl]sulfonylbenzene is sourced from PubChem (CID 12827097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).