1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate

C11H11F2O6S- — CID 164777735

IUPAC1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)COc1cccc(OCC2CO2)c1
InChIInChI=1S/C11H12F2O6S/c12-11(13,20(14,15)16)7-19-9-3-1-2-8(4-9)17-5-10-6-18-10/h1-4,10H,5-7H2,(H,14,15,16)/p-1
InChIKeyUYIDEXYHVYYWDC-UHFFFAOYSA-M
MW309.27 g/mol
LogP0.98
Rot. Bonds7

About 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate

1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate (PubChem CID 164777735) has the molecular formula C11H11F2O6S- and a molecular weight of 309.27 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate
PubChem CID164777735
Molecular FormulaC11H11F2O6S-
Molecular Weight309.27 g/mol
Exact Mass309.02
IUPAC Name1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)COc1cccc(OCC2CO2)c1
InChIInChI=1S/C11H12F2O6S/c12-11(13,20(14,15)16)7-19-9-3-1-2-8(4-9)17-5-10-6-18-10/h1-4,10H,5-7H2,(H,14,15,16)/p-1
InChIKeyUYIDEXYHVYYWDC-UHFFFAOYSA-M
XLogP0.98
TPSA88.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[6-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]oxyethanesulfonate
CID 164777595
3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 164777418
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777501
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
1,1-difluoro-2-[5-(oxiran-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]oxyethanesulfonate
CID 164777402
2-[[3-[(E)-2-[3-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
CID 155004813
2-[[3-[3-[3-(2-methoxyethoxy)phenoxy]phenoxy]phenoxy]methyl]oxirane
CID 166849905
2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 59217386
2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
CID 87453140
2-[[3-[2-[3-methoxy-5-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
CID 154606206
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid
CID 165041116

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate (CID 164777735) is 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate is O=S(=O)([O-])C(F)(F)COc1cccc(OCC2CO2)c1.
What is the InChIKey of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate?
The InChIKey is UYIDEXYHVYYWDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F2O6S/c12-11(13,20(14,15)16)7-19-9-3-1-2-8(4-9)17-5-10-6-18-10/h1-4,10H,5-7H2,(H,14,15,16)/p-1.
What are the key properties of 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate?
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate has a molecular weight of 309.27 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate is sourced from PubChem (CID 164777735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).