[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C13H18O6S — CID 14954346

IUPAC[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1C[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C13H18O6S/c1-9-3-5-10(6-4-9)20(15,16)18-8-12-11(14)7-13(17-2)19-12/h3-6,11-14H,7-8H2,1-2H3/t11-,12+,13?/m0/s1
InChIKeyIGBNXVLBRIBBLE-LAGVYOHYSA-N
MW302.35 g/mol
LogP0.82
Rot. Bonds5

About [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 14954346) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID14954346
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1C[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C13H18O6S/c1-9-3-5-10(6-4-9)20(15,16)18-8-12-11(14)7-13(17-2)19-12/h3-6,11-14H,7-8H2,1-2H3/t11-,12+,13?/m0/s1
InChIKeyIGBNXVLBRIBBLE-LAGVYOHYSA-N
XLogP0.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 14954346) is [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is COC1C[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IGBNXVLBRIBBLE-LAGVYOHYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-9-3-5-10(6-4-9)20(15,16)18-8-12-11(14)7-13(17-2)19-12/h3-6,11-14H,7-8H2,1-2H3/t11-,12+,13?/m0/s1.
What are the key properties of [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 302.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14954346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).