(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate

C8H6F4O4S — CID 88541716

IUPAC(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate
SMILESCOc1c(F)c(F)c(F)c(OS(C)(=O)=O)c1F
InChIInChI=1S/C8H6F4O4S/c1-15-7-4(10)3(9)5(11)8(6(7)12)16-17(2,13)14/h1-2H3
InChIKeyBILMXJABWNMKLP-UHFFFAOYSA-N
MW274.19 g/mol
LogP1.59
Rot. Bonds3

About (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate

(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate (PubChem CID 88541716) has the molecular formula C8H6F4O4S and a molecular weight of 274.19 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate
PubChem CID88541716
Molecular FormulaC8H6F4O4S
Molecular Weight274.19 g/mol
Exact Mass273.99
IUPAC Name(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate
SMILESCOc1c(F)c(F)c(F)c(OS(C)(=O)=O)c1F
InChIInChI=1S/C8H6F4O4S/c1-15-7-4(10)3(9)5(11)8(6(7)12)16-17(2,13)14/h1-2H3
InChIKeyBILMXJABWNMKLP-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate?
The IUPAC name of (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate (CID 88541716) is (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate.
What is the SMILES notation for (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate?
The canonical SMILES for (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate is COc1c(F)c(F)c(F)c(OS(C)(=O)=O)c1F.
What is the InChIKey of (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate?
The InChIKey is BILMXJABWNMKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O4S/c1-15-7-4(10)3(9)5(11)8(6(7)12)16-17(2,13)14/h1-2H3.
What are the key properties of (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate?
(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate has a molecular weight of 274.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate is sourced from PubChem (CID 88541716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).