[(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate

C16H21F3O5S — CID 100950507

IUPAC[(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COC2CCCCO2)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O5S/c1-12-5-7-14(8-6-12)25(20,21)24-11-13(16(17,18)19)10-23-15-4-2-3-9-22-15/h5-8,13,15H,2-4,9-11H2,1H3
InChIKeyOVSVHKOXHZQQFB-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.42
Rot. Bonds7

About [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate

[(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate (PubChem CID 100950507) has the molecular formula C16H21F3O5S and a molecular weight of 382.40 g/mol. Its IUPAC name is [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate
PubChem CID100950507
Molecular FormulaC16H21F3O5S
Molecular Weight382.40 g/mol
Exact Mass382.11
IUPAC Name[(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COC2CCCCO2)C(F)(F)F)cc1
InChIInChI=1S/C16H21F3O5S/c1-12-5-7-14(8-6-12)25(20,21)24-11-13(16(17,18)19)10-23-15-4-2-3-9-22-15/h5-8,13,15H,2-4,9-11H2,1H3
InChIKeyOVSVHKOXHZQQFB-UHFFFAOYSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Propanol, 1-ethoxy-2,2,3,3,3-pentafluoro-, p-toluenesulfonate
CID 207918
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[(3R)-4-(1-ethoxyethoxy)-3-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
CID 13826506
[3,3,3-Trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate
CID 134947644
Methyl 2,3-o-(1-methylethylidene)-4-o-[(4-methylphenyl)sulfonyl]pentopyranoside
CID 253937
2-({1,3-Bis[(4-methylbenzenesulfonyl)oxy]propan-2-yl}oxy)oxane
CID 2737268
(2R)-2-(tetrahydro-2H-pyran-2-yloxy)propyl 4-methylbenzenesulfonate
CID 12778177
Tos-PEG4-THP
CID 13558887
2-[(2R)-1-octadecoxy-3-(oxan-2-yloxy)propan-2-yl]oxyethyl 4-methylbenzenesulfonate
CID 58641131
Toluene-4-sulfonic acid, 3-(1-ethoxy-ethoxy)-4,4,4-trifluoro-butyl ester
CID 563052
4-(1-Ethoxyethoxy)-3,3-difluoro-4-methyl-1-pentanol 1-(4-methylbenzenesulfonate)
CID 13189250
[4-(1-Ethoxyethoxy)-3-fluoro-4-methylpentyl] 4-methylbenzenesulfonate
CID 13826505

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate (CID 100950507) is [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(COC2CCCCO2)C(F)(F)F)cc1.
What is the InChIKey of [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is OVSVHKOXHZQQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S/c1-12-5-7-14(8-6-12)25(20,21)24-11-13(16(17,18)19)10-23-15-4-2-3-9-22-15/h5-8,13,15H,2-4,9-11H2,1H3.
What are the key properties of [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate?
[(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 382.40 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3,3-trifluoro-2-(oxan-2-yloxymethyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100950507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).