[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate

C13H18F2O6S — CID 13146453

IUPAC[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate
SMILESCOC(OC)(c1ccc(OC(F)F)cc1)C(C)OS(C)(=O)=O
InChIInChI=1S/C13H18F2O6S/c1-9(21-22(4,16)17)13(18-2,19-3)10-5-7-11(8-6-10)20-12(14)15/h5-9,12H,1-4H3
InChIKeyQICGLPOQMNGMMP-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.10
Rot. Bonds8

About [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate

[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate (PubChem CID 13146453) has the molecular formula C13H18F2O6S and a molecular weight of 340.34 g/mol. Its IUPAC name is [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate
PubChem CID13146453
Molecular FormulaC13H18F2O6S
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate
SMILESCOC(OC)(c1ccc(OC(F)F)cc1)C(C)OS(C)(=O)=O
InChIInChI=1S/C13H18F2O6S/c1-9(21-22(4,16)17)13(18-2,19-3)10-5-7-11(8-6-10)20-12(14)15/h5-9,12H,1-4H3
InChIKeyQICGLPOQMNGMMP-UHFFFAOYSA-N
XLogP2.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate?
The IUPAC name of [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate (CID 13146453) is [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate.
What is the SMILES notation for [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate?
The canonical SMILES for [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate is COC(OC)(c1ccc(OC(F)F)cc1)C(C)OS(C)(=O)=O.
What is the InChIKey of [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate?
The InChIKey is QICGLPOQMNGMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O6S/c1-9(21-22(4,16)17)13(18-2,19-3)10-5-7-11(8-6-10)20-12(14)15/h5-9,12H,1-4H3.
What are the key properties of [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate?
[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate has a molecular weight of 340.34 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxypropan-2-yl] methanesulfonate is sourced from PubChem (CID 13146453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).