[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate

C14H22O4S — CID 59861105

IUPAC[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)COC(C)(C)C)cc1
InChIInChI=1S/C14H22O4S/c1-11-6-8-13(9-7-11)19(15,16)18-12(2)10-17-14(3,4)5/h6-9,12H,10H2,1-5H3/t12-/m1/s1
InChIKeySRCSIPXDHCQQGS-GFCCVEGCSA-N
MW286.39 g/mol
LogP2.90
Rot. Bonds5

About [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate

[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate (PubChem CID 59861105) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
PubChem CID59861105
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)COC(C)(C)C)cc1
InChIInChI=1S/C14H22O4S/c1-11-6-8-13(9-7-11)19(15,16)18-12(2)10-17-14(3,4)5/h6-9,12H,10H2,1-5H3/t12-/m1/s1
InChIKeySRCSIPXDHCQQGS-GFCCVEGCSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
[(2R)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745312
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
CID 21485207
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
(4,5,5-trimethyl-4-silyloxyhexan-2-yl) 4-methylbenzenesulfonate
CID 173064331
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
CID 143791774
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate (CID 59861105) is [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](C)COC(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is SRCSIPXDHCQQGS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22O4S/c1-11-6-8-13(9-7-11)19(15,16)18-12(2)10-17-14(3,4)5/h6-9,12H,10H2,1-5H3/t12-/m1/s1.
What are the key properties of [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 286.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59861105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).