[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate

C10H12F2O4S — CID 177323170

IUPAC[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate
SMILESCOc1cccc(C(F)F)c1COS(C)(=O)=O
InChIInChI=1S/C10H12F2O4S/c1-15-9-5-3-4-7(10(11)12)8(9)6-16-17(2,13)14/h3-5,10H,6H2,1-2H3
InChIKeyZPUAWJVVKZUULN-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.11
Rot. Bonds5

About [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate

[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate (PubChem CID 177323170) has the molecular formula C10H12F2O4S and a molecular weight of 266.26 g/mol. Its IUPAC name is [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate
PubChem CID177323170
Molecular FormulaC10H12F2O4S
Molecular Weight266.26 g/mol
Exact Mass266.04
IUPAC Name[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate
SMILESCOc1cccc(C(F)F)c1COS(C)(=O)=O
InChIInChI=1S/C10H12F2O4S/c1-15-9-5-3-4-7(10(11)12)8(9)6-16-17(2,13)14/h3-5,10H,6H2,1-2H3
InChIKeyZPUAWJVVKZUULN-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.11
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-(difluoromethyl)-6-methoxyphenyl]methanesulfonyl chloride
CID 117429504
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
O-[2-[2-(difluoromethyl)-6-methoxyphenyl]ethyl]hydroxylamine
CID 117308959
2-(2-methoxyphenyl)butyl methanesulfonate
CID 121339648
[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl] methanesulfonate
CID 87403011
(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 165130854
1-[2-(difluoromethyl)-6-methoxyphenyl]-2-(methylamino)ethanone
CID 117330007
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176
1,3-dimethoxy-2-(methoxymethyl)benzene
CID 86183606
1-[[2-(1-fluoroethyl)-6-methoxyphenyl]methyl]cyclopropan-1-ol
CID 117322144
1-(difluoromethyl)-2-(2,3-difluorophenyl)-3-methoxybenzene
CID 119003077
[4-(difluoromethyl)phenyl]-(2-methoxyphenyl)methanol
CID 115525064

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate?
The IUPAC name of [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate (CID 177323170) is [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate.
What is the SMILES notation for [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate?
The canonical SMILES for [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate is COc1cccc(C(F)F)c1COS(C)(=O)=O.
What is the InChIKey of [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate?
The InChIKey is ZPUAWJVVKZUULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4S/c1-15-9-5-3-4-7(10(11)12)8(9)6-16-17(2,13)14/h3-5,10H,6H2,1-2H3.
What are the key properties of [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate?
[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate has a molecular weight of 266.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate is sourced from PubChem (CID 177323170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).