(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate

C8H7F3O4S — CID 88542094

IUPAC(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate
SMILESCOc1c(F)c(F)cc(OS(C)(=O)=O)c1F
InChIInChI=1S/C8H7F3O4S/c1-14-8-6(10)4(9)3-5(7(8)11)15-16(2,12)13/h3H,1-2H3
InChIKeyQHVURBDBPREGFW-UHFFFAOYSA-N
MW256.20 g/mol
LogP1.45
Rot. Bonds3

About (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate

(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate (PubChem CID 88542094) has the molecular formula C8H7F3O4S and a molecular weight of 256.20 g/mol. Its IUPAC name is (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate
PubChem CID88542094
Molecular FormulaC8H7F3O4S
Molecular Weight256.20 g/mol
Exact Mass256.00
IUPAC Name(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate
SMILESCOc1c(F)c(F)cc(OS(C)(=O)=O)c1F
InChIInChI=1S/C8H7F3O4S/c1-14-8-6(10)4(9)3-5(7(8)11)15-16(2,12)13/h3H,1-2H3
InChIKeyQHVURBDBPREGFW-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
(2,5-difluoro-4-methoxyphenyl) methanesulfonate
CID 88541805
(3,5-difluoro-2-methoxyphenyl) methanesulfonate
CID 88541935
(3,4-difluoro-5-methoxyphenyl) methanesulfonate
CID 88541920
(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate
CID 88541716
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
1-ethyl-2,4,5-trifluoro-3-methoxybenzene
CID 130384475
[(E)-2-(2,4,5-trifluoro-3-methoxybenzoyl)oxyethenyl] 2,4,5-trifluoro-3-methoxybenzoate
CID 153252588
[4-(3,5-difluoro-4-methylsulfonyloxyphenyl)-2,6-difluorophenyl] methanesulfonate
CID 22244797
2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
CID 87347353
(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate
CID 118962022
(5-tert-butyl-2-fluorophenyl) methanesulfonate
CID 160967390

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate?
The IUPAC name of (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate (CID 88542094) is (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate.
What is the SMILES notation for (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate?
The canonical SMILES for (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate is COc1c(F)c(F)cc(OS(C)(=O)=O)c1F.
What is the InChIKey of (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate?
The InChIKey is QHVURBDBPREGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4S/c1-14-8-6(10)4(9)3-5(7(8)11)15-16(2,12)13/h3H,1-2H3.
What are the key properties of (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate?
(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate has a molecular weight of 256.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate is sourced from PubChem (CID 88542094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).