[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate

C19H20O8S — CID 171126760

IUPAC[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)CO[C@H]2O)cc1
InChIInChI=1S/C19H20O8S/c1-12-7-9-14(10-8-12)28(23,24)27-17-16(20)15(11-25-19(17)22)26-18(21)13-5-3-2-4-6-13/h2-10,15-17,19-20,22H,11H2,1H3/t15-,16+,17-,19-/m1/s1
InChIKeyUMKYLHYMSBOFBH-SFNKJDCFSA-N
MW408.43 g/mol
LogP1.00
Rot. Bonds5

About [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate

[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate (PubChem CID 171126760) has the molecular formula C19H20O8S and a molecular weight of 408.43 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
PubChem CID171126760
Molecular FormulaC19H20O8S
Molecular Weight408.43 g/mol
Exact Mass408.09
IUPAC Name[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)CO[C@H]2O)cc1
InChIInChI=1S/C19H20O8S/c1-12-7-9-14(10-8-12)28(23,24)27-17-16(20)15(11-25-19(17)22)26-18(21)13-5-3-2-4-6-13/h2-10,15-17,19-20,22H,11H2,1H3/t15-,16+,17-,19-/m1/s1
InChIKeyUMKYLHYMSBOFBH-SFNKJDCFSA-N
XLogP1.00
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 171125899
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 163014254
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
CID 102458438
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate (CID 171126760) is [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)CO[C@H]2O)cc1.
What is the InChIKey of [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The InChIKey is UMKYLHYMSBOFBH-SFNKJDCFSA-N. The full InChI is InChI=1S/C19H20O8S/c1-12-7-9-14(10-8-12)28(23,24)27-17-16(20)15(11-25-19(17)22)26-18(21)13-5-3-2-4-6-13/h2-10,15-17,19-20,22H,11H2,1H3/t15-,16+,17-,19-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate has a molecular weight of 408.43 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 171126760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).