1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene

C12H15F3O4S — CID 86812646

IUPAC1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
SMILESCOCCS(=O)(=O)Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S/c1-18-6-7-20(16,17)8-10-2-4-11(5-3-10)19-9-12(13,14)15/h2-5H,6-9H2,1H3
InChIKeyBWISVEABVBHZAH-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.19
Rot. Bonds7

About 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene

1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene (PubChem CID 86812646) has the molecular formula C12H15F3O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
PubChem CID86812646
Molecular FormulaC12H15F3O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
SMILESCOCCS(=O)(=O)Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S/c1-18-6-7-20(16,17)8-10-2-4-11(5-3-10)19-9-12(13,14)15/h2-5H,6-9H2,1H3
InChIKeyBWISVEABVBHZAH-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfonyl]pyrimidine
CID 75515578
1-(2-methylsulfonylethylsulfanylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 56818283
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
CID 82178347
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
1-fluorosulfonyloxy-4-(2,2,2-trifluoroethoxy)benzene
CID 146049120
1-(trifluoromethyl)-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
CID 86059305
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[2-(trifluoromethylsulfonyl)ethylselanylmethyl]benzene
CID 58884115
2-(2-methoxyethoxy)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 103606770
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
1-(2-bromoethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 67763209
1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 60907315
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene (CID 86812646) is 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene is COCCS(=O)(=O)Cc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is BWISVEABVBHZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S/c1-18-6-7-20(16,17)8-10-2-4-11(5-3-10)19-9-12(13,14)15/h2-5H,6-9H2,1H3.
What are the key properties of 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene?
1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 312.31 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 86812646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).