[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate

C11H13F3O4S — CID 118084192

IUPAC[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)cc(OCC(F)(F)F)c1
InChIInChI=1S/C11H13F3O4S/c1-8-3-9(6-18-19(2,15)16)5-10(4-8)17-7-11(12,13)14/h3-5H,6-7H2,1-2H3
InChIKeyYACVQUZHMUZUAK-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.41
Rot. Bonds5

About [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate

[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate (PubChem CID 118084192) has the molecular formula C11H13F3O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate
PubChem CID118084192
Molecular FormulaC11H13F3O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate
SMILESCc1cc(COS(C)(=O)=O)cc(OCC(F)(F)F)c1
InChIInChI=1S/C11H13F3O4S/c1-8-3-9(6-18-19(2,15)16)5-10(4-8)17-7-11(12,13)14/h3-5H,6-7H2,1-2H3
InChIKeyYACVQUZHMUZUAK-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-methyl-5-(2,2,2-trifluoroethoxy)benzene;ethane
CID 155737841
3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 149220906
[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
CID 164886297
(3,4,5-trifluorophenyl)methyl methanesulfonate
CID 102620887
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 22203485
1-cyclopropyl-3-methyl-5-(2,2,2-trifluoroethoxy)benzene
CID 176658555
(4-methylphenyl)methyl methanesulfonate
CID 22896234
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
(4-bromo-3,5-difluorophenyl)methyl methanesulfonate
CID 87167412
3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)pyridine
CID 162401320
(3-methylsulfonyloxyphenyl)methyl methanesulfonate
CID 59304405
(3,5-diazidophenyl)methyl methanesulfonate
CID 139246409

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate?
The IUPAC name of [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate (CID 118084192) is [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate?
The canonical SMILES for [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate is Cc1cc(COS(C)(=O)=O)cc(OCC(F)(F)F)c1.
What is the InChIKey of [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate?
The InChIKey is YACVQUZHMUZUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4S/c1-8-3-9(6-18-19(2,15)16)5-10(4-8)17-7-11(12,13)14/h3-5H,6-7H2,1-2H3.
What are the key properties of [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate?
[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate has a molecular weight of 298.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]methyl methanesulfonate is sourced from PubChem (CID 118084192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).