methyl (2,4,6-trifluorophenyl) sulfate

C7H5F3O4S — CID 87155614

IUPACmethyl (2,4,6-trifluorophenyl) sulfate
SMILESCOS(=O)(=O)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C7H5F3O4S/c1-13-15(11,12)14-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChIKeyMSISOGUPGDAYTI-UHFFFAOYSA-N
MW242.17 g/mol
LogP1.37
Rot. Bonds3

About methyl (2,4,6-trifluorophenyl) sulfate

methyl (2,4,6-trifluorophenyl) sulfate (PubChem CID 87155614) has the molecular formula C7H5F3O4S and a molecular weight of 242.17 g/mol. Its IUPAC name is methyl (2,4,6-trifluorophenyl) sulfate.

Molecular Properties

Compound Namemethyl (2,4,6-trifluorophenyl) sulfate
PubChem CID87155614
Molecular FormulaC7H5F3O4S
Molecular Weight242.17 g/mol
Exact Mass241.99
IUPAC Namemethyl (2,4,6-trifluorophenyl) sulfate
SMILESCOS(=O)(=O)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C7H5F3O4S/c1-13-15(11,12)14-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChIKeyMSISOGUPGDAYTI-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
(3,5-difluoro-2-methoxyphenyl) methanesulfonate
CID 88541935
[4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate
CID 22244797
(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
CID 166482398
[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate
CID 22572234
CID 21097811
CID 21097811
bis(2,4,6-trifluorophenyl) oxalate
CID 23448587
1-tert-butyl-3,5-difluoro-2-methoxybenzene
CID 59343854
1-(3,5-difluoro-2-methoxyphenyl)propan-2-one
CID 83880632
3,5-difluoro-2-(2-methylpropoxy)benzenesulfonyl chloride
CID 82915058
1-(2-ethoxy-3,5-difluorophenyl)ethanone
CID 83880634
benzene;dimethyl sulfate
CID 87950048

Frequently Asked Questions

What is the IUPAC name of methyl (2,4,6-trifluorophenyl) sulfate?
The IUPAC name of methyl (2,4,6-trifluorophenyl) sulfate (CID 87155614) is methyl (2,4,6-trifluorophenyl) sulfate.
What is the SMILES notation for methyl (2,4,6-trifluorophenyl) sulfate?
The canonical SMILES for methyl (2,4,6-trifluorophenyl) sulfate is COS(=O)(=O)Oc1c(F)cc(F)cc1F.
What is the InChIKey of methyl (2,4,6-trifluorophenyl) sulfate?
The InChIKey is MSISOGUPGDAYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O4S/c1-13-15(11,12)14-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3.
What are the key properties of methyl (2,4,6-trifluorophenyl) sulfate?
methyl (2,4,6-trifluorophenyl) sulfate has a molecular weight of 242.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2,4,6-trifluorophenyl) sulfate is sourced from PubChem (CID 87155614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).