[3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate

C17H20O4S — CID 87836982

IUPAC[3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate
SMILES[2H]c1cc([2H])c(OC(CCOS(C)(=O)=O)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c(C)c1
InChIInChI=1S/C17H20O4S/c1-14-8-6-7-11-16(14)21-17(12-13-20-22(2,18)19)15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3/i3D,4D,5D,6D,9D,10D,11D
InChIKeyOPWPJVYHJPTAOJ-YPACFWETSA-N
MW327.45 g/mol
LogP3.48
Rot. Bonds7

About [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate

[3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate (PubChem CID 87836982) has the molecular formula C17H20O4S and a molecular weight of 327.45 g/mol. Its IUPAC name is [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate
PubChem CID87836982
Molecular FormulaC17H20O4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name[3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate
SMILES[2H]c1cc([2H])c(OC(CCOS(C)(=O)=O)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c(C)c1
InChIInChI=1S/C17H20O4S/c1-14-8-6-7-11-16(14)21-17(12-13-20-22(2,18)19)15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3/i3D,4D,5D,6D,9D,10D,11D
InChIKeyOPWPJVYHJPTAOJ-YPACFWETSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate with MolForge

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Related Compounds

(3R)-3-(2,4-dideuterio-6-methylphenoxy)-N-methyl-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 87837897
[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate
CID 53387275
N-methyl-3-phenyl-3-(2,3,4,5-tetradeuterio-6-methylphenoxy)propan-1-amine;hydrochloride
CID 87836979
[(3R)-3-phenylpentyl] methanesulfonate
CID 58431268
N-methyl-3-(4-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propan-1-amine
CID 58297794
3,4-diphenylbutyl methanesulfonate
CID 10063639
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
[(3S)-3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
CID 139975867
(3R)-N-methyl-3-phenyl-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenoxy]propan-1-amine;hydrochloride
CID 87836929
2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 171571795
[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
CID 142685942
[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate
CID 11037362

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate?
The IUPAC name of [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate (CID 87836982) is [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate.
What is the SMILES notation for [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate?
The canonical SMILES for [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate is [2H]c1cc([2H])c(OC(CCOS(C)(=O)=O)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c(C)c1.
What is the InChIKey of [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate?
The InChIKey is OPWPJVYHJPTAOJ-YPACFWETSA-N. The full InChI is InChI=1S/C17H20O4S/c1-14-8-6-7-11-16(14)21-17(12-13-20-22(2,18)19)15-9-4-3-5-10-15/h3-11,17H,12-13H2,1-2H3/i3D,4D,5D,6D,9D,10D,11D.
What are the key properties of [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate?
[3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate has a molecular weight of 327.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dideuterio-6-methylphenoxy)-3-(2,3,4,5,6-pentadeuteriophenyl)propyl] methanesulfonate is sourced from PubChem (CID 87836982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).