[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate

C19H24O5S — CID 87788497

IUPAC[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
SMILESCOC(C)(C)OC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H24O5S/c1-15-10-12-17(13-11-15)25(20,21)23-14-18(24-19(2,3)22-4)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3
InChIKeyZGFLQIWTRSAEFX-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.84
Rot. Bonds8

About [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate

[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate (PubChem CID 87788497) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
PubChem CID87788497
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
SMILESCOC(C)(C)OC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H24O5S/c1-15-10-12-17(13-11-15)25(20,21)23-14-18(24-19(2,3)22-4)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3
InChIKeyZGFLQIWTRSAEFX-UHFFFAOYSA-N
XLogP3.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
CID 10531478
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 11049688
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
CID 11279388
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate (CID 87788497) is [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate is COC(C)(C)OC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate?
The InChIKey is ZGFLQIWTRSAEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-15-10-12-17(13-11-15)25(20,21)23-14-18(24-19(2,3)22-4)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3.
What are the key properties of [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate?
[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate has a molecular weight of 364.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87788497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).