[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C13H18O5S — CID 90833798

IUPAC[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C13H18O5S/c1-10-3-6-12(7-4-10)19(14,15)17-9-11-5-8-13(16-2)18-11/h3-4,6-7,11,13H,5,8-9H2,1-2H3/t11-,13?/m1/s1
InChIKeyXJDHJEIADRDAQF-JTDNENJMSA-N
MW286.35 g/mol
LogP1.85
Rot. Bonds5

About [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 90833798) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID90833798
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C13H18O5S/c1-10-3-6-12(7-4-10)19(14,15)17-9-11-5-8-13(16-2)18-11/h3-4,6-7,11,13H,5,8-9H2,1-2H3/t11-,13?/m1/s1
InChIKeyXJDHJEIADRDAQF-JTDNENJMSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-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
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(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
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
2-Butoxyethyl tosylate
CID 81178
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 90833798) is [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is COC1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XJDHJEIADRDAQF-JTDNENJMSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10-3-6-12(7-4-10)19(14,15)17-9-11-5-8-13(16-2)18-11/h3-4,6-7,11,13H,5,8-9H2,1-2H3/t11-,13?/m1/s1.
What are the key properties of [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90833798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).