[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate

C20H26O7S2 — CID 100969078

IUPAC[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)COC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O7S2/c1-15-5-9-19(10-6-15)28(21,22)26-17(3)13-25-14-18(4)27-29(23,24)20-11-7-16(2)8-12-20/h5-12,17-18H,13-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyWQPGZEROSVWHSZ-ROUUACIJSA-N
MW442.56 g/mol
LogP3.21
Rot. Bonds10

About [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate

[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate (PubChem CID 100969078) has the molecular formula C20H26O7S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
PubChem CID100969078
Molecular FormulaC20H26O7S2
Molecular Weight442.56 g/mol
Exact Mass442.11
IUPAC Name[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](C)COC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O7S2/c1-15-5-9-19(10-6-15)28(21,22)26-17(3)13-25-14-18(4)27-29(23,24)20-11-7-16(2)8-12-20/h5-12,17-18H,13-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyWQPGZEROSVWHSZ-ROUUACIJSA-N
XLogP3.21
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
[(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
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588
[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid
CID 86627878

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate (CID 100969078) is [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](C)COC[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is WQPGZEROSVWHSZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H26O7S2/c1-15-5-9-19(10-6-15)28(21,22)26-17(3)13-25-14-18(4)27-29(23,24)20-11-7-16(2)8-12-20/h5-12,17-18H,13-14H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate?
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 442.56 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100969078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).