[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C13H18O7S — CID 171122517

IUPAC[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H18O7S/c1-8-2-4-9(5-3-8)21(17,18)19-7-11-13(16)10(14)6-12(15)20-11/h2-5,10-16H,6-7H2,1H3/t10-,11-,12-,13+/m1/s1
InChIKeyAOHLLZLTZMGLTI-LPWJVIDDSA-N
MW318.35 g/mol
LogP-0.47
Rot. Bonds4

About [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 171122517) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID171122517
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C13H18O7S/c1-8-2-4-9(5-3-8)21(17,18)19-7-11-13(16)10(14)6-12(15)20-11/h2-5,10-16H,6-7H2,1H3/t10-,11-,12-,13+/m1/s1
InChIKeyAOHLLZLTZMGLTI-LPWJVIDDSA-N
XLogP-0.47
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,5R,6R,6aR)-2,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl 4-methylbenzenesulfonate
CID 102451506
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 71614744
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
CID 117066252
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 171122517) is [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](O)C[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is AOHLLZLTZMGLTI-LPWJVIDDSA-N. The full InChI is InChI=1S/C13H18O7S/c1-8-2-4-9(5-3-8)21(17,18)19-7-11-13(16)10(14)6-12(15)20-11/h2-5,10-16H,6-7H2,1H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 318.35 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171122517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).