[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

C13H16O5S — CID 25059409

IUPAC[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CO)[C@@H]2C=CCO2)cc1
InChIInChI=1S/C13H16O5S/c1-10-4-6-11(7-5-10)19(15,16)18-13(9-14)12-3-2-8-17-12/h2-7,12-14H,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyJIJCDBITGHDTDP-QWHCGFSZSA-N
MW284.33 g/mol
LogP1.02
Rot. Bonds5

About [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate

[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 25059409) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID25059409
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CO)[C@@H]2C=CCO2)cc1
InChIInChI=1S/C13H16O5S/c1-10-4-6-11(7-5-10)19(15,16)18-13(9-14)12-3-2-8-17-12/h2-7,12-14H,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyJIJCDBITGHDTDP-QWHCGFSZSA-N
XLogP1.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 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

[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate
CID 171123258
[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 87752334
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate
CID 87937085
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 95239931
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 25059409) is [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](CO)[C@@H]2C=CCO2)cc1.
What is the InChIKey of [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is JIJCDBITGHDTDP-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H16O5S/c1-10-4-6-11(7-5-10)19(15,16)18-13(9-14)12-3-2-8-17-12/h2-7,12-14H,8-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 284.33 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25059409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).