methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate

C12H15F2O6S+ — CID 162084924

IUPACmethyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate
SMILES[CH2+]OS(=O)(=O)C(F)(F)COCC(O)c1ccc(OC)cc1
InChIInChI=1S/C12H15F2O6S/c1-18-10-5-3-9(4-6-10)11(15)7-20-8-12(13,14)21(16,17)19-2/h3-6,11,15H,2,7-8H2,1H3/q+1
InChIKeySWBGFXPIDSEBBO-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.48
Rot. Bonds8

About methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate

methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate (PubChem CID 162084924) has the molecular formula C12H15F2O6S+ and a molecular weight of 325.31 g/mol. Its IUPAC name is methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate.

Molecular Properties

Compound Namemethyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate
PubChem CID162084924
Molecular FormulaC12H15F2O6S+
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Namemethyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate
SMILES[CH2+]OS(=O)(=O)C(F)(F)COCC(O)c1ccc(OC)cc1
InChIInChI=1S/C12H15F2O6S/c1-18-10-5-3-9(4-6-10)11(15)7-20-8-12(13,14)21(16,17)19-2/h3-6,11,15H,2,7-8H2,1H3/q+1
InChIKeySWBGFXPIDSEBBO-UHFFFAOYSA-N
XLogP1.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
CID 162084922
2-(2-ethylbutoxy)-1-(4-methoxyphenyl)ethanol
CID 114208512
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
2-ethoxy-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 79566446
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
1-(4-sulfanylphenyl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 123889805
4-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]phenol
CID 117244685
2-(3,5-difluorophenoxy)-1-(4-methoxyphenyl)ethanol
CID 62783768
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
3-methoxy-1-(4-methoxyphenyl)-3-methylbutan-1-ol
CID 103027413

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate?
The IUPAC name of methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate (CID 162084924) is methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate.
What is the SMILES notation for methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate?
The canonical SMILES for methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate is [CH2+]OS(=O)(=O)C(F)(F)COCC(O)c1ccc(OC)cc1.
What is the InChIKey of methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate?
The InChIKey is SWBGFXPIDSEBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2O6S/c1-18-10-5-3-9(4-6-10)11(15)7-20-8-12(13,14)21(16,17)19-2/h3-6,11,15H,2,7-8H2,1H3/q+1.
What are the key properties of methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate?
methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate has a molecular weight of 325.31 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate is sourced from PubChem (CID 162084924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).