[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

C12H16O6S — CID 11483094

IUPAC[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)CO[C@@H]2CO)cc1
InChIInChI=1S/C12H16O6S/c1-8-2-4-9(5-3-8)19(15,16)18-12-10(14)7-17-11(12)6-13/h2-5,10-14H,6-7H2,1H3/t10-,11-,12-/m1/s1
InChIKeyRERXZBVHAVQSOM-IJLUTSLNSA-N
MW288.32 g/mol
LogP-0.18
Rot. Bonds4

About [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 11483094) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID11483094
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)CO[C@@H]2CO)cc1
InChIInChI=1S/C12H16O6S/c1-8-2-4-9(5-3-8)19(15,16)18-12-10(14)7-17-11(12)6-13/h2-5,10-14H,6-7H2,1H3/t10-,11-,12-/m1/s1
InChIKeyRERXZBVHAVQSOM-IJLUTSLNSA-N
XLogP-0.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
2-(2-(2-(2-Hydroxyethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 13456094
2-Butoxyethyl tosylate
CID 81178
2-(2-Hydroxyethoxy)Ethyl 4-Methylbenzenesulfonate
CID 11253971
2-Methyl-4-[(4-methylbenzenesulfonyl)oxy]butan-2-ol
CID 14001295
(S)-(1,4-dioxan-2-yl)methyl 4-methylbenzenesulfonate
CID 57722840
2,2-Dimethyl-3-((4-methylbenzenesulfonyl)oxy)propan-1-ol
CID 561888
2-Methoxybutyl P-toluenesulfonate
CID 5240407

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 11483094) is [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](O)CO[C@@H]2CO)cc1.
What is the InChIKey of [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is RERXZBVHAVQSOM-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H16O6S/c1-8-2-4-9(5-3-8)19(15,16)18-12-10(14)7-17-11(12)6-13/h2-5,10-14H,6-7H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 288.32 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11483094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).