[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate

C24H34O10S2 — CID 11060647

IUPAC[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CC[C@H](O)CO)[C@@H](CC[C@H](O)CO)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H34O10S2/c1-17-3-9-21(10-4-17)35(29,30)33-23(13-7-19(27)15-25)24(14-8-20(28)16-26)34-36(31,32)22-11-5-18(2)6-12-22/h3-6,9-12,19-20,23-28H,7-8,13-16H2,1-2H3/t19-,20-,23+,24+/m0/s1
InChIKeyXTTNBYUROFEMNV-UWXQAFAOSA-N
MW546.66 g/mol
LogP1.42
Rot. Bonds15

About [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate

[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate (PubChem CID 11060647) has the molecular formula C24H34O10S2 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
PubChem CID11060647
Molecular FormulaC24H34O10S2
Molecular Weight546.66 g/mol
Exact Mass546.16
IUPAC Name[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CC[C@H](O)CO)[C@@H](CC[C@H](O)CO)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H34O10S2/c1-17-3-9-21(10-4-17)35(29,30)33-23(13-7-19(27)15-25)24(14-8-20(28)16-26)34-36(31,32)22-11-5-18(2)6-12-22/h3-6,9-12,19-20,23-28H,7-8,13-16H2,1-2H3/t19-,20-,23+,24+/m0/s1
InChIKeyXTTNBYUROFEMNV-UWXQAFAOSA-N
XLogP1.42
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate with MolForge

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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
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
butane-1,2,4-triol;tris(4-methylbenzenesulfonic acid)
CID 173057656
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
[(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
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
CID 4657515
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate (CID 11060647) is [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](CC[C@H](O)CO)[C@@H](CC[C@H](O)CO)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate?
The InChIKey is XTTNBYUROFEMNV-UWXQAFAOSA-N. The full InChI is InChI=1S/C24H34O10S2/c1-17-3-9-21(10-4-17)35(29,30)33-23(13-7-19(27)15-25)24(14-8-20(28)16-26)34-36(31,32)22-11-5-18(2)6-12-22/h3-6,9-12,19-20,23-28H,7-8,13-16H2,1-2H3/t19-,20-,23+,24+/m0/s1.
What are the key properties of [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate?
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate has a molecular weight of 546.66 g/mol, XLogP of 1.42, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11060647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).