[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate

C26H30O10S2 — CID 98614974

IUPAC[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)COc2ccc(OC[C@H](O)COS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H30O10S2/c1-19-3-11-25(12-4-19)37(29,30)35-17-21(27)15-33-23-7-9-24(10-8-23)34-16-22(28)18-36-38(31,32)26-13-5-20(2)6-14-26/h3-14,21-22,27-28H,15-18H2,1-2H3/t21-,22+
InChIKeyHZMDDMZDCNZESH-SZPZYZBQSA-N
MW566.65 g/mol
LogP2.59
Rot. Bonds14

About [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate (PubChem CID 98614974) has the molecular formula C26H30O10S2 and a molecular weight of 566.65 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
PubChem CID98614974
Molecular FormulaC26H30O10S2
Molecular Weight566.65 g/mol
Exact Mass566.13
IUPAC Name[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)COc2ccc(OC[C@H](O)COS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H30O10S2/c1-19-3-11-25(12-4-19)37(29,30)35-17-21(27)15-33-23-7-9-24(10-8-23)34-16-22(28)18-36-38(31,32)26-13-5-20(2)6-14-26/h3-14,21-22,27-28H,15-18H2,1-2H3/t21-,22+
InChIKeyHZMDDMZDCNZESH-SZPZYZBQSA-N
XLogP2.59
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 71817344
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 137498681
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate (CID 98614974) is [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)COc2ccc(OC[C@H](O)COS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate?
The InChIKey is HZMDDMZDCNZESH-SZPZYZBQSA-N. The full InChI is InChI=1S/C26H30O10S2/c1-19-3-11-25(12-4-19)37(29,30)35-17-21(27)15-33-23-7-9-24(10-8-23)34-16-22(28)18-36-38(31,32)26-13-5-20(2)6-14-26/h3-14,21-22,27-28H,15-18H2,1-2H3/t21-,22+.
What are the key properties of [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate has a molecular weight of 566.65 g/mol, XLogP of 2.59, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 98614974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).