[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate

C15H22F2O6S — CID 13146455

IUPAC[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate
SMILESCOC(OC)(c1ccc(OC(F)F)cc1)C(OS(C)(=O)=O)C(C)C
InChIInChI=1S/C15H22F2O6S/c1-10(2)13(23-24(5,18)19)15(20-3,21-4)11-6-8-12(9-7-11)22-14(16)17/h6-10,13-14H,1-5H3
InChIKeyLJEHJRLARFVHSX-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.73
Rot. Bonds9

About [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate

[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate (PubChem CID 13146455) has the molecular formula C15H22F2O6S and a molecular weight of 368.40 g/mol. Its IUPAC name is [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate
PubChem CID13146455
Molecular FormulaC15H22F2O6S
Molecular Weight368.40 g/mol
Exact Mass368.11
IUPAC Name[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate
SMILESCOC(OC)(c1ccc(OC(F)F)cc1)C(OS(C)(=O)=O)C(C)C
InChIInChI=1S/C15H22F2O6S/c1-10(2)13(23-24(5,18)19)15(20-3,21-4)11-6-8-12(9-7-11)22-14(16)17/h6-10,13-14H,1-5H3
InChIKeyLJEHJRLARFVHSX-UHFFFAOYSA-N
XLogP2.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.73
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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Related Compounds

5-Benzyl-5-ethyl-4-[(4-methoxyphenyl)methoxy]oxathiole 2,2-dioxide
CID 25257895
[4-[2,2-Difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate
CID 11200175
[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
CID 15078085
p-Anisyl triflate
CID 22244911
(3,4-Dimethoxyphenyl)methyl trifluoromethanesulfonate
CID 102621400
1-Methoxy-4-(3,3,3-trifluoro-1-methoxypropyl)benzene
CID 121223255
[4-(Trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
CID 11227032
[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
CID 24808968
4-(4-Methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate
CID 24970598
alpha-(2-Methoxyethoxymethoxy)-beta,beta-difluoro-4-methoxystyrene
CID 102301219
2-(4-Methoxyphenyl)cyclopent-1-en-1-yl trifluoromethanesulfonate
CID 134160027

Frequently Asked Questions

What is the IUPAC name of [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate?
The IUPAC name of [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate (CID 13146455) is [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate.
What is the SMILES notation for [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate?
The canonical SMILES for [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate is COC(OC)(c1ccc(OC(F)F)cc1)C(OS(C)(=O)=O)C(C)C.
What is the InChIKey of [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate?
The InChIKey is LJEHJRLARFVHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O6S/c1-10(2)13(23-24(5,18)19)15(20-3,21-4)11-6-8-12(9-7-11)22-14(16)17/h6-10,13-14H,1-5H3.
What are the key properties of [1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate?
[1-[4-(difluoromethoxy)phenyl]-1,1-dimethoxy-3-methylbutan-2-yl] methanesulfonate has a molecular weight of 368.40 g/mol, XLogP of 2.73, 9 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-dimethoxy-3-methylbutan-2-yl] methanesulfonate is sourced from PubChem (CID 13146455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).