[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate

C17H28O6S — CID 124745313

IUPAC[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCOC[C@H](C)OC[C@H](C)OC[C@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O6S/c1-13-6-8-17(9-7-13)24(18,19)23-16(4)12-22-15(3)11-21-14(2)10-20-5/h6-9,14-16H,10-12H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyFHXUXRSOESBUSF-JYJNAYRXSA-N
MW360.47 g/mol
LogP2.55
Rot. Bonds11

About [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate

[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 124745313) has the molecular formula C17H28O6S and a molecular weight of 360.47 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
PubChem CID124745313
Molecular FormulaC17H28O6S
Molecular Weight360.47 g/mol
Exact Mass360.16
IUPAC Name[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCOC[C@H](C)OC[C@H](C)OC[C@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O6S/c1-13-6-8-17(9-7-13)24(18,19)23-16(4)12-22-15(3)11-21-14(2)10-20-5/h6-9,14-16H,10-12H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyFHXUXRSOESBUSF-JYJNAYRXSA-N
XLogP2.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745312
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[(1S)-2-methoxy-1-(methylamino)ethyl] 4-methylbenzenesulfonate
CID 59366827
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 171617041
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
4,6,6-trimethylheptan-2-yl 4-methylbenzenesulfonate
CID 21485207

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate (CID 124745313) is [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate is COC[C@H](C)OC[C@H](C)OC[C@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is FHXUXRSOESBUSF-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H28O6S/c1-13-6-8-17(9-7-13)24(18,19)23-16(4)12-22-15(3)11-21-14(2)10-20-5/h6-9,14-16H,10-12H2,1-5H3/t14-,15-,16-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate?
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 360.47 g/mol, XLogP of 2.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 124745313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).