[3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate

C22H26O8S2 — CID 58152817

IUPAC[3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(=O)C(OS(=O)(=O)c3ccc(C)cc3)C(C)C2C)cc1
InChIInChI=1S/C22H26O8S2/c1-14-5-9-18(10-6-14)31(24,25)28-13-20-16(3)17(4)21(22(23)29-20)30-32(26,27)19-11-7-15(2)8-12-19/h5-12,16-17,20-21H,13H2,1-4H3
InChIKeyQKOBJSHSOAQWST-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.98
Rot. Bonds7

About [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate

[3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58152817) has the molecular formula C22H26O8S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID58152817
Molecular FormulaC22H26O8S2
Molecular Weight482.58 g/mol
Exact Mass482.11
IUPAC Name[3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2OC(=O)C(OS(=O)(=O)c3ccc(C)cc3)C(C)C2C)cc1
InChIInChI=1S/C22H26O8S2/c1-14-5-9-18(10-6-14)31(24,25)28-13-20-16(3)17(4)21(22(23)29-20)30-32(26,27)19-11-7-15(2)8-12-19/h5-12,16-17,20-21H,13H2,1-4H3
InChIKeyQKOBJSHSOAQWST-UHFFFAOYSA-N
XLogP2.98
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropanoate
CID 595528
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
ethyl (3R,5S)-3-ethenyl-5-(2-methoxyethoxymethoxy)-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 135024124
[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate
CID 10506718
[3,4,6-Triacetyloxy-2,5-bis-(4-methylphenyl)sulfonyloxyhexyl] acetate
CID 301610
[4-[1-Acetyloxy-2-(4-methylphenyl)sulfonyloxyethyl]-6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-5-yl] acetate
CID 313170
Acetic acid, 3,5-diacetoxy-2-(toluene-4-sulfonyloxymethyl)-tetrahydro-pyran-4-yl ester
CID 539638
Methyl 4-(tosyloxy)cyclohexanecarboxylate
CID 12084919
[(4R,6S)-2,2-dimethyl-6-(toluene-4-sulfonyloxymethyl)-[1,3]dioxan-4-yl]-acetic acid t-butyl ester
CID 15094925
Methyl 2-(4-methylphenyl)sulfonyloxy-4-phenylbutanoate
CID 15506023
Toluene-4-sulfonic acid 3-isobutyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 20726309

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate (CID 58152817) is [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OC(=O)C(OS(=O)(=O)c3ccc(C)cc3)C(C)C2C)cc1.
What is the InChIKey of [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QKOBJSHSOAQWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8S2/c1-14-5-9-18(10-6-14)31(24,25)28-13-20-16(3)17(4)21(22(23)29-20)30-32(26,27)19-11-7-15(2)8-12-19/h5-12,16-17,20-21H,13H2,1-4H3.
What are the key properties of [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate?
[3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 482.58 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58152817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).