[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate

C13H18O8S — CID 171122723

IUPAC[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O)cc1
InChIInChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(18,19)21-12-11(16)10(15)9(6-14)20-13(12)17/h2-5,9-17H,6H2,1H3/t9-,10+,11-,12-,13-/m0/s1
InChIKeyVSCYJFZCHNCYCK-PPCPHDFISA-N
MW334.35 g/mol
LogP-1.50
Rot. Bonds4

About [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate

[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 171122723) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
PubChem CID171122723
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O)cc1
InChIInChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(18,19)21-12-11(16)10(15)9(6-14)20-13(12)17/h2-5,9-17H,6H2,1H3/t9-,10+,11-,12-,13-/m0/s1
InChIKeyVSCYJFZCHNCYCK-PPCPHDFISA-N
XLogP-1.50
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 58419244
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate
CID 171123258
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
[(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
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate (CID 171122723) is [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O)cc1.
What is the InChIKey of [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is VSCYJFZCHNCYCK-PPCPHDFISA-N. The full InChI is InChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(18,19)21-12-11(16)10(15)9(6-14)20-13(12)17/h2-5,9-17H,6H2,1H3/t9-,10+,11-,12-,13-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 334.35 g/mol, XLogP of -1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171122723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).