(2,5-difluoro-4-methoxyphenyl) methanesulfonate

C8H8F2O4S — CID 88541805

IUPAC(2,5-difluoro-4-methoxyphenyl) methanesulfonate
SMILESCOc1cc(F)c(OS(C)(=O)=O)cc1F
InChIInChI=1S/C8H8F2O4S/c1-13-7-3-6(10)8(4-5(7)9)14-15(2,11)12/h3-4H,1-2H3
InChIKeyNYYYYIQWURVEMP-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.31
Rot. Bonds3

About (2,5-difluoro-4-methoxyphenyl) methanesulfonate

(2,5-difluoro-4-methoxyphenyl) methanesulfonate (PubChem CID 88541805) has the molecular formula C8H8F2O4S and a molecular weight of 238.21 g/mol. Its IUPAC name is (2,5-difluoro-4-methoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(2,5-difluoro-4-methoxyphenyl) methanesulfonate
PubChem CID88541805
Molecular FormulaC8H8F2O4S
Molecular Weight238.21 g/mol
Exact Mass238.01
IUPAC Name(2,5-difluoro-4-methoxyphenyl) methanesulfonate
SMILESCOc1cc(F)c(OS(C)(=O)=O)cc1F
InChIInChI=1S/C8H8F2O4S/c1-13-7-3-6(10)8(4-5(7)9)14-15(2,11)12/h3-4H,1-2H3
InChIKeyNYYYYIQWURVEMP-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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Related Compounds

(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate
CID 88542094
(3,5-difluoro-2-methoxyphenyl) methanesulfonate
CID 88541935
(3,4-difluoro-5-methoxyphenyl) methanesulfonate
CID 88541920
(5-tert-butyl-2-fluorophenyl) methanesulfonate
CID 160967390
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
(2,4,5-trimethylphenyl) methanesulfonate
CID 18424471
2,5-difluoro-4-methoxyaniline
CID 45090681
(4-formyl-2-methoxyphenyl) methanesulfonate
CID 3650004
2-amino-4-fluoro-5-methoxybenzenesulfonamide
CID 18007448
(2-methoxy-3-pyridinyl) methanesulfonate
CID 130831451
(3-methoxy-2-methylphenyl) methanesulfonate
CID 88541782
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-methoxyphenyl) methanesulfonate?
The IUPAC name of (2,5-difluoro-4-methoxyphenyl) methanesulfonate (CID 88541805) is (2,5-difluoro-4-methoxyphenyl) methanesulfonate.
What is the SMILES notation for (2,5-difluoro-4-methoxyphenyl) methanesulfonate?
The canonical SMILES for (2,5-difluoro-4-methoxyphenyl) methanesulfonate is COc1cc(F)c(OS(C)(=O)=O)cc1F.
What is the InChIKey of (2,5-difluoro-4-methoxyphenyl) methanesulfonate?
The InChIKey is NYYYYIQWURVEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O4S/c1-13-7-3-6(10)8(4-5(7)9)14-15(2,11)12/h3-4H,1-2H3.
What are the key properties of (2,5-difluoro-4-methoxyphenyl) methanesulfonate?
(2,5-difluoro-4-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 (2,5-difluoro-4-methoxyphenyl) methanesulfonate is sourced from PubChem (CID 88541805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).