[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate

C34H38O14S4 — CID 10557292

IUPAC[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H38O14S4/c1-23-5-13-27(14-6-23)49(37,38)45-21-31(35)33(47-51(41,42)29-17-9-25(3)10-18-29)34(48-52(43,44)30-19-11-26(4)12-20-30)32(36)22-46-50(39,40)28-15-7-24(2)8-16-28/h5-20,31-36H,21-22H2,1-4H3/t31-,32-,33-,34-/m1/s1
InChIKeySALRRBVOEPXQRL-YFRBGRBWSA-N
MW798.93 g/mol
LogP3.30
Rot. Bonds17

About [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate

[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate (PubChem CID 10557292) has the molecular formula C34H38O14S4 and a molecular weight of 798.93 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
PubChem CID10557292
Molecular FormulaC34H38O14S4
Molecular Weight798.93 g/mol
Exact Mass798.11
IUPAC Name[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H38O14S4/c1-23-5-13-27(14-6-23)49(37,38)45-21-31(35)33(47-51(41,42)29-17-9-25(3)10-18-29)34(48-52(43,44)30-19-11-26(4)12-20-30)32(36)22-46-50(39,40)28-15-7-24(2)8-16-28/h5-20,31-36H,21-22H2,1-4H3/t31-,32-,33-,34-/m1/s1
InChIKeySALRRBVOEPXQRL-YFRBGRBWSA-N
XLogP3.30
TPSA213.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.93
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate (CID 10557292) is [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The InChIKey is SALRRBVOEPXQRL-YFRBGRBWSA-N. The full InChI is InChI=1S/C34H38O14S4/c1-23-5-13-27(14-6-23)49(37,38)45-21-31(35)33(47-51(41,42)29-17-9-25(3)10-18-29)34(48-52(43,44)30-19-11-26(4)12-20-30)32(36)22-46-50(39,40)28-15-7-24(2)8-16-28/h5-20,31-36H,21-22H2,1-4H3/t31-,32-,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate has a molecular weight of 798.93 g/mol, XLogP of 3.30, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10557292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).