(3,5-difluoro-2-methoxyphenyl) methanesulfonate

C8H8F2O4S — CID 88541935

IUPAC(3,5-difluoro-2-methoxyphenyl) methanesulfonate
SMILESCOc1c(F)cc(F)cc1OS(C)(=O)=O
InChIInChI=1S/C8H8F2O4S/c1-13-8-6(10)3-5(9)4-7(8)14-15(2,11)12/h3-4H,1-2H3
InChIKeyJEVDKCJIFJMNKL-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.31
Rot. Bonds3

About (3,5-difluoro-2-methoxyphenyl) methanesulfonate

(3,5-difluoro-2-methoxyphenyl) methanesulfonate (PubChem CID 88541935) has the molecular formula C8H8F2O4S and a molecular weight of 238.21 g/mol. Its IUPAC name is (3,5-difluoro-2-methoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(3,5-difluoro-2-methoxyphenyl) methanesulfonate
PubChem CID88541935
Molecular FormulaC8H8F2O4S
Molecular Weight238.21 g/mol
Exact Mass238.01
IUPAC Name(3,5-difluoro-2-methoxyphenyl) methanesulfonate
SMILESCOc1c(F)cc(F)cc1OS(C)(=O)=O
InChIInChI=1S/C8H8F2O4S/c1-13-8-6(10)3-5(9)4-7(8)14-15(2,11)12/h3-4H,1-2H3
InChIKeyJEVDKCJIFJMNKL-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-methoxyphenyl) methanesulfonate?
The IUPAC name of (3,5-difluoro-2-methoxyphenyl) methanesulfonate (CID 88541935) is (3,5-difluoro-2-methoxyphenyl) methanesulfonate.
What is the SMILES notation for (3,5-difluoro-2-methoxyphenyl) methanesulfonate?
The canonical SMILES for (3,5-difluoro-2-methoxyphenyl) methanesulfonate is COc1c(F)cc(F)cc1OS(C)(=O)=O.
What is the InChIKey of (3,5-difluoro-2-methoxyphenyl) methanesulfonate?
The InChIKey is JEVDKCJIFJMNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O4S/c1-13-8-6(10)3-5(9)4-7(8)14-15(2,11)12/h3-4H,1-2H3.
What are the key properties of (3,5-difluoro-2-methoxyphenyl) methanesulfonate?
(3,5-difluoro-2-methoxyphenyl) methanesulfonate has a molecular weight of 238.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-2-methoxyphenyl) methanesulfonate is sourced from PubChem (CID 88541935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).