[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate

C23H24O9S2 — CID 10744233

IUPAC[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](COc2cccc(O)c2O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24O9S2/c1-16-6-10-19(11-7-16)33(26,27)31-15-18(14-30-22-5-3-4-21(24)23(22)25)32-34(28,29)20-12-8-17(2)9-13-20/h3-13,18,24-25H,14-15H2,1-2H3/t18-/m0/s1
InChIKeyLPIMSTUZGGUSTG-SFHVURJKSA-N
MW508.57 g/mol
LogP3.27
Rot. Bonds10

About [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate

[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate (PubChem CID 10744233) has the molecular formula C23H24O9S2 and a molecular weight of 508.57 g/mol. Its IUPAC name is [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
PubChem CID10744233
Molecular FormulaC23H24O9S2
Molecular Weight508.57 g/mol
Exact Mass508.09
IUPAC Name[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](COc2cccc(O)c2O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24O9S2/c1-16-6-10-19(11-7-16)33(26,27)31-15-18(14-30-22-5-3-4-21(24)23(22)25)32-34(28,29)20-12-8-17(2)9-13-20/h3-13,18,24-25H,14-15H2,1-2H3/t18-/m0/s1
InChIKeyLPIMSTUZGGUSTG-SFHVURJKSA-N
XLogP3.27
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2S)-2-(4-methylphenyl)sulfonyloxy-3-tetradecoxypropyl] 4-methylbenzenesulfonate
CID 22825270
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
CID 11092765
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate (CID 10744233) is [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](COc2cccc(O)c2O)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
The InChIKey is LPIMSTUZGGUSTG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24O9S2/c1-16-6-10-19(11-7-16)33(26,27)31-15-18(14-30-22-5-3-4-21(24)23(22)25)32-34(28,29)20-12-8-17(2)9-13-20/h3-13,18,24-25H,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate?
[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate has a molecular weight of 508.57 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10744233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).