[3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate

C13H16O7S — CID 562828

IUPAC[3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC2C(O)C(O)C=O)cc1
InChIInChI=1S/C13H16O7S/c1-8-2-4-9(5-3-8)21(17,18)19-7-11-13(20-11)12(16)10(15)6-14/h2-6,10-13,15-16H,7H2,1H3
InChIKeySHYFDYMLVVGKHO-UHFFFAOYSA-N
MW316.33 g/mol
LogP-0.61
Rot. Bonds7

About [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate

[3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 562828) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID562828
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name[3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC2C(O)C(O)C=O)cc1
InChIInChI=1S/C13H16O7S/c1-8-2-4-9(5-3-8)21(17,18)19-7-11-13(20-11)12(16)10(15)6-14/h2-6,10-13,15-16H,7H2,1H3
InChIKeySHYFDYMLVVGKHO-UHFFFAOYSA-N
XLogP-0.61
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
6-Tosyl-6-deoxygalactose
CID 123133487
Tosylglucose
CID 54543961
6-O-Tosyl-D-glucose
CID 88663681
6-Tosylglucose
CID 129647052
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
4-Tosyl-rhamnose
CID 129769198
2-Tosyl-rhamnose
CID 129769257
3-Tosyl-rhamnose
CID 129769348
2,3,6-tri-O-methyl-4-O-p-toluenesulfonyl-d-glucose
CID 129829588
(3r,5s)-Methyl 3-hydroxy-5-(tosyloxymethyl)tetrahydrofuran-3-carboxylate
CID 129843985
Propane-2,2-diol;(2,3,4,5-tetrahydroxy-6-oxohexyl) 4-methylbenzenesulfonate
CID 54602571

Frequently Asked Questions

What is the IUPAC name of [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 562828) is [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OC2C(O)C(O)C=O)cc1.
What is the InChIKey of [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SHYFDYMLVVGKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-8-2-4-9(5-3-8)21(17,18)19-7-11-13(20-11)12(16)10(15)6-14/h2-6,10-13,15-16H,7H2,1H3.
What are the key properties of [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 316.33 g/mol, XLogP of -0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2-dihydroxy-3-oxopropyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 562828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).