(3,4-difluoro-5-methoxyphenyl) methanesulfonate

C8H8F2O4S — CID 88541920

IUPAC(3,4-difluoro-5-methoxyphenyl) methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)cc(F)c1F
InChIInChI=1S/C8H8F2O4S/c1-13-7-4-5(14-15(2,11)12)3-6(9)8(7)10/h3-4H,1-2H3
InChIKeyOUYKBUNSRNBERC-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.31
Rot. Bonds3

About (3,4-difluoro-5-methoxyphenyl) methanesulfonate

(3,4-difluoro-5-methoxyphenyl) methanesulfonate (PubChem CID 88541920) has the molecular formula C8H8F2O4S and a molecular weight of 238.21 g/mol. Its IUPAC name is (3,4-difluoro-5-methoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(3,4-difluoro-5-methoxyphenyl) methanesulfonate
PubChem CID88541920
Molecular FormulaC8H8F2O4S
Molecular Weight238.21 g/mol
Exact Mass238.01
IUPAC Name(3,4-difluoro-5-methoxyphenyl) methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)cc(F)c1F
InChIInChI=1S/C8H8F2O4S/c1-13-7-4-5(14-15(2,11)12)3-6(9)8(7)10/h3-4H,1-2H3
InChIKeyOUYKBUNSRNBERC-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

(2,5-difluoro-4-methoxyphenyl) methanesulfonate
CID 88541805
(2,4,5-trifluoro-3-methoxyphenyl) methanesulfonate
CID 88542094
(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate
CID 118962022
3,5-dimethoxy-4-methylphenol;(3,5-dimethoxy-4-methylphenyl) methanesulfonate
CID 159278397
(3,4-difluorophenyl) methanesulfonate
CID 42634857
(3,4-difluoro-5-methoxyphenoxy)boronic acid
CID 142794530
[4-[4-(4-amino-3-fluorophenyl)-2,5-dimethoxyphenyl]phenyl] methanesulfonate
CID 23538895
(3,4-difluoro-5-methoxyphenyl)methanesulfonyl chloride
CID 84805414
(4-methoxy-3-methylphenyl) methanesulfonate
CID 88542122
(3,5-difluoro-2-methoxyphenyl) methanesulfonate
CID 88541935
3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal
CID 169459337
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-5-methoxyphenyl) methanesulfonate?
The IUPAC name of (3,4-difluoro-5-methoxyphenyl) methanesulfonate (CID 88541920) is (3,4-difluoro-5-methoxyphenyl) methanesulfonate.
What is the SMILES notation for (3,4-difluoro-5-methoxyphenyl) methanesulfonate?
The canonical SMILES for (3,4-difluoro-5-methoxyphenyl) methanesulfonate is COc1cc(OS(C)(=O)=O)cc(F)c1F.
What is the InChIKey of (3,4-difluoro-5-methoxyphenyl) methanesulfonate?
The InChIKey is OUYKBUNSRNBERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O4S/c1-13-7-4-5(14-15(2,11)12)3-6(9)8(7)10/h3-4H,1-2H3.
What are the key properties of (3,4-difluoro-5-methoxyphenyl) methanesulfonate?
(3,4-difluoro-5-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 (3,4-difluoro-5-methoxyphenyl) methanesulfonate is sourced from PubChem (CID 88541920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).