[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate

C20H26O10S2 — CID 98525545

IUPAC[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H](CO)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O10S2/c1-13-3-7-15(8-4-13)31(25,26)29-17(11-21)19(23)20(24)18(12-22)30-32(27,28)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20+
InChIKeyQJCMJDSXUPHTGI-FGYAAKKASA-N
MW490.55 g/mol
LogP-0.14
Rot. Bonds11

About [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate

[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate (PubChem CID 98525545) has the molecular formula C20H26O10S2 and a molecular weight of 490.55 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
PubChem CID98525545
Molecular FormulaC20H26O10S2
Molecular Weight490.55 g/mol
Exact Mass490.10
IUPAC Name[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H](CO)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26O10S2/c1-13-3-7-15(8-4-13)31(25,26)29-17(11-21)19(23)20(24)18(12-22)30-32(27,28)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20+
InChIKeyQJCMJDSXUPHTGI-FGYAAKKASA-N
XLogP-0.14
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
CID 4657515
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate
CID 87937085
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate (CID 98525545) is [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H](CO)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is QJCMJDSXUPHTGI-FGYAAKKASA-N. The full InChI is InChI=1S/C20H26O10S2/c1-13-3-7-15(8-4-13)31(25,26)29-17(11-21)19(23)20(24)18(12-22)30-32(27,28)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20+.
What are the key properties of [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate?
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 490.55 g/mol, XLogP of -0.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 98525545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).