1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene

C12H15FO4S — CID 134921021

IUPAC1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene
SMILESCOCOC/C=C(\F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15FO4S/c1-10-3-5-11(6-4-10)18(14,15)12(13)7-8-17-9-16-2/h3-7H,8-9H2,1-2H3/b12-7+
InChIKeyNDIPOAQBXNNKEI-KPKJPENVSA-N
MW274.31 g/mol
LogP2.20
Rot. Bonds6

About 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene

1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 134921021) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene
PubChem CID134921021
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene
SMILESCOCOC/C=C(\F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15FO4S/c1-10-3-5-11(6-4-10)18(14,15)12(13)7-8-17-9-16-2/h3-7H,8-9H2,1-2H3/b12-7+
InChIKeyNDIPOAQBXNNKEI-KPKJPENVSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Propanol, 1-ethoxy-2,2,3,3,3-pentafluoro-, p-toluenesulfonate
CID 207918
1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene
CID 101190137
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
Ethyl 2-(4-methylphenyl)sulfonylprop-2-enoate
CID 10753435
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308
1-[1-Fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
CID 134875906
[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl] acetate
CID 12690914
Methoxy(4-methylbenzene-1-sulfonyl)methanone
CID 13010849
4-(Methylsulfonyl)benzaldehyde dimethyl acetal
CID 13596601
[3-Fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate
CID 18963236
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-dioxane
CID 20693009
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 20693034

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene (CID 134921021) is 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene is COCOC/C=C(\F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is NDIPOAQBXNNKEI-KPKJPENVSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-10-3-5-11(6-4-10)18(14,15)12(13)7-8-17-9-16-2/h3-7H,8-9H2,1-2H3/b12-7+.
What are the key properties of 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene?
1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 274.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 134921021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).