4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene

C13H12F6O5S2 — CID 145079782

IUPAC4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene
SMILESC=Cc1cc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc1OC
InChIInChI=1S/C13H12F6O5S2/c1-3-9-6-8(4-5-10(9)24-2)7-11(25(20,21)12(14,15)16)26(22,23)13(17,18)19/h3-6,11H,1,7H2,2H3
InChIKeyVRKSVXKLIFPMKL-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.08
Rot. Bonds6

About 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene

4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene (PubChem CID 145079782) has the molecular formula C13H12F6O5S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene.

Molecular Properties

Compound Name4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene
PubChem CID145079782
Molecular FormulaC13H12F6O5S2
Molecular Weight426.36 g/mol
Exact Mass426.00
IUPAC Name4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene
SMILESC=Cc1cc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc1OC
InChIInChI=1S/C13H12F6O5S2/c1-3-9-6-8(4-5-10(9)24-2)7-11(25(20,21)12(14,15)16)26(22,23)13(17,18)19/h3-6,11H,1,7H2,2H3
InChIKeyVRKSVXKLIFPMKL-UHFFFAOYSA-N
XLogP3.08
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-ethenyl-4-methoxyphenyl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 168924245
1-(3-ethenyl-4-methoxyphenyl)-N-methylpropan-2-amine
CID 168924254
1-(3-fluoro-4-methoxyphenyl)pent-4-en-2-ol
CID 116659969
2-(3-ethenyl-4-methoxyphenyl)-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
CID 176516168
N-cyclopentyl-2-(3-ethenyl-4-methoxyphenyl)acetamide
CID 176516153
1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-2-ol
CID 117339948
4-[4-(4-ethenyl-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 18716327
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
CID 125467212
tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate
CID 167725207
3-ethenyl-4-methoxy-N-(2-methylpropyl)benzamide
CID 176508222

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene?
The IUPAC name of 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene (CID 145079782) is 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene.
What is the SMILES notation for 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene?
The canonical SMILES for 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene is C=Cc1cc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)ccc1OC.
What is the InChIKey of 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene?
The InChIKey is VRKSVXKLIFPMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O5S2/c1-3-9-6-8(4-5-10(9)24-2)7-11(25(20,21)12(14,15)16)26(22,23)13(17,18)19/h3-6,11H,1,7H2,2H3.
What are the key properties of 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene?
4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene has a molecular weight of 426.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2-ethenyl-1-methoxybenzene is sourced from PubChem (CID 145079782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).