[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate

C20H24O10S2 — CID 171123258

IUPAC[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H]([C@@H](CO)OS(=O)(=O)c3ccc(C)cc3)O[C@@H]2O)cc1
InChIInChI=1S/C20H24O10S2/c1-12-3-7-14(8-4-12)31(24,25)29-16(11-21)18-17(22)19(20(23)28-18)30-32(26,27)15-9-5-13(2)6-10-15/h3-10,16-23H,11H2,1-2H3/t16-,17+,18-,19-,20+/m1/s1
InChIKeyQJLMTCLSUCZXPR-IVDHNXQLSA-N
MW488.54 g/mol
LogP0.22
Rot. Bonds8

About [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate

[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 171123258) has the molecular formula C20H24O10S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID171123258
Molecular FormulaC20H24O10S2
Molecular Weight488.54 g/mol
Exact Mass488.08
IUPAC Name[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H]([C@@H](CO)OS(=O)(=O)c3ccc(C)cc3)O[C@@H]2O)cc1
InChIInChI=1S/C20H24O10S2/c1-12-3-7-14(8-4-12)31(24,25)29-16(11-21)18-17(22)19(20(23)28-18)30-32(26,27)15-9-5-13(2)6-10-15/h3-10,16-23H,11H2,1-2H3/t16-,17+,18-,19-,20+/m1/s1
InChIKeyQJLMTCLSUCZXPR-IVDHNXQLSA-N
XLogP0.22
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 87752334
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 58419244
[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 25059409
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate (CID 171123258) is [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H]([C@@H](CO)OS(=O)(=O)c3ccc(C)cc3)O[C@@H]2O)cc1.
What is the InChIKey of [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is QJLMTCLSUCZXPR-IVDHNXQLSA-N. The full InChI is InChI=1S/C20H24O10S2/c1-12-3-7-14(8-4-12)31(24,25)29-16(11-21)18-17(22)19(20(23)28-18)30-32(26,27)15-9-5-13(2)6-10-15/h3-10,16-23H,11H2,1-2H3/t16-,17+,18-,19-,20+/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 488.54 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171123258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).