[(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate

C22H24O10S2 — CID 95239931

IUPAC[(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
SMILESCOC1=C(OC)[C@H]([C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C22H24O10S2/c1-14-5-9-16(10-6-14)33(24,25)30-13-18(19-20(28-3)21(29-4)22(23)31-19)32-34(26,27)17-11-7-15(2)8-12-17/h5-12,18-19H,13H2,1-4H3/t18-,19+/m1/s1
InChIKeySZCDDOBRSONPHY-MOPGFXCFSA-N
MW512.56 g/mol
LogP2.21
Rot. Bonds10

About [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate

[(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate (PubChem CID 95239931) has the molecular formula C22H24O10S2 and a molecular weight of 512.56 g/mol. Its IUPAC name is [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
PubChem CID95239931
Molecular FormulaC22H24O10S2
Molecular Weight512.56 g/mol
Exact Mass512.08
IUPAC Name[(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
SMILESCOC1=C(OC)[C@H]([C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)OC1=O
InChIInChI=1S/C22H24O10S2/c1-14-5-9-16(10-6-14)33(24,25)30-13-18(19-20(28-3)21(29-4)22(23)31-19)32-34(26,27)17-11-7-15(2)8-12-17/h5-12,18-19H,13H2,1-4H3/t18-,19+/m1/s1
InChIKeySZCDDOBRSONPHY-MOPGFXCFSA-N
XLogP2.21
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(1R)-1-[(2S)-2,5-dihydrofuran-2-yl]-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 25059409
[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 129431441
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2S)-2-[(3aR,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 124587561
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate (CID 95239931) is [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate is COC1=C(OC)[C@H]([C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)OC1=O.
What is the InChIKey of [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate?
The InChIKey is SZCDDOBRSONPHY-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H24O10S2/c1-14-5-9-16(10-6-14)33(24,25)30-13-18(19-20(28-3)21(29-4)22(23)31-19)32-34(26,27)17-11-7-15(2)8-12-17/h5-12,18-19H,13H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate?
[(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate has a molecular weight of 512.56 g/mol, XLogP of 2.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S)-3,4-dimethoxy-5-oxo-2H-furan-2-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 95239931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).