(3,4,5-trifluorophenyl)methyl methanesulfonate

C8H7F3O3S — CID 102620887

IUPAC(3,4,5-trifluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H7F3O3S/c1-15(12,13)14-4-5-2-6(9)8(11)7(10)3-5/h2-3H,4H2,1H3
InChIKeyOOLGDPZZEPFUAU-UHFFFAOYSA-N
MW240.20 g/mol
LogP1.58
Rot. Bonds3

About (3,4,5-trifluorophenyl)methyl methanesulfonate

(3,4,5-trifluorophenyl)methyl methanesulfonate (PubChem CID 102620887) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl)methyl methanesulfonate
PubChem CID102620887
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Name(3,4,5-trifluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H7F3O3S/c1-15(12,13)14-4-5-2-6(9)8(11)7(10)3-5/h2-3H,4H2,1H3
InChIKeyOOLGDPZZEPFUAU-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate
CID 118962022
(4-bromo-3,5-difluorophenyl)methyl methanesulfonate
CID 87167412
(5-ethyl-2-fluorophenyl)methyl methanesulfonate
CID 130132959
(2,3-difluorophenyl)methyl methanesulfonate
CID 102620759
(5-bromo-2-fluoro-4-methylphenyl)methyl methanesulfonate
CID 122414232
(3,5-diazidophenyl)methyl methanesulfonate
CID 139246409
(4-methylphenyl)methyl methanesulfonate
CID 22896234
(3,4,5-trifluorophenyl)methyl formate
CID 87066177
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578
benzyl methanesulfonate;formaldehyde
CID 175233269
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397
(4-iodophenyl)methyl methanesulfonate
CID 11109725

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl)methyl methanesulfonate?
The IUPAC name of (3,4,5-trifluorophenyl)methyl methanesulfonate (CID 102620887) is (3,4,5-trifluorophenyl)methyl methanesulfonate.
What is the SMILES notation for (3,4,5-trifluorophenyl)methyl methanesulfonate?
The canonical SMILES for (3,4,5-trifluorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(F)c(F)c(F)c1.
What is the InChIKey of (3,4,5-trifluorophenyl)methyl methanesulfonate?
The InChIKey is OOLGDPZZEPFUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c1-15(12,13)14-4-5-2-6(9)8(11)7(10)3-5/h2-3H,4H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl)methyl methanesulfonate?
(3,4,5-trifluorophenyl)methyl methanesulfonate has a molecular weight of 240.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl)methyl methanesulfonate is sourced from PubChem (CID 102620887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).