[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate

C13H18O8S — CID 71772462

IUPAC[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)cc1
InChIInChI=1S/C13H18O8S/c1-8-2-4-9(5-3-8)22(19,20)21-7-11(16)13(18)12(17)10(15)6-14/h2-6,10-13,15-18H,7H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKeyNCJLNPUSKXXYSV-NDBYEHHHSA-N
MW334.35 g/mol
LogP-1.66
Rot. Bonds8

About [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate

[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate (PubChem CID 71772462) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
PubChem CID71772462
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)cc1
InChIInChI=1S/C13H18O8S/c1-8-2-4-9(5-3-8)22(19,20)21-7-11(16)13(18)12(17)10(15)6-14/h2-6,10-13,15-18H,7H2,1H3/t10-,11-,12+,13+/m1/s1
InChIKeyNCJLNPUSKXXYSV-NDBYEHHHSA-N
XLogP-1.66
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-7-methyl-6-(4-methylphenyl)sulfonyloxyoct-6-enyl] 4-methylbenzenesulfonate
CID 140976378
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282
[3,3-bis(ethylsulfanyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 24812666
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal
CID 88704819

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate (CID 71772462) is [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)cc1.
What is the InChIKey of [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate?
The InChIKey is NCJLNPUSKXXYSV-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H18O8S/c1-8-2-4-9(5-3-8)22(19,20)21-7-11(16)13(18)12(17)10(15)6-14/h2-6,10-13,15-18H,7H2,1H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate?
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate has a molecular weight of 334.35 g/mol, XLogP of -1.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71772462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).