[3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate

C21H26O11S — CID 540072

IUPAC[3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(S(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26O11S/c1-11-6-8-16(9-7-11)33(26,27)21-20(31-15(5)25)19(30-14(4)24)18(29-13(3)23)17(32-21)10-28-12(2)22/h6-9,17-21H,10H2,1-5H3
InChIKeyHLDYKYDKXHGIPK-UHFFFAOYSA-N
MW486.50 g/mol
LogP0.85
Rot. Bonds7

About [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate (PubChem CID 540072) has the molecular formula C21H26O11S and a molecular weight of 486.50 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate
PubChem CID540072
Molecular FormulaC21H26O11S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC Name[3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(S(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26O11S/c1-11-6-8-16(9-7-11)33(26,27)21-20(31-15(5)25)19(30-14(4)24)18(29-13(3)23)17(32-21)10-28-12(2)22/h6-9,17-21H,10H2,1-5H3
InChIKeyHLDYKYDKXHGIPK-UHFFFAOYSA-N
XLogP0.85
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
Npc265687
CID 6364823
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
beta-D-Glucopyranoside, phenylmethyl 1-thio-, tetraacetate
CID 259720
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172455754
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172461589
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172465567
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172468272
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate (CID 540072) is [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(S(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate?
The InChIKey is HLDYKYDKXHGIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O11S/c1-11-6-8-16(9-7-11)33(26,27)21-20(31-15(5)25)19(30-14(4)24)18(29-13(3)23)17(32-21)10-28-12(2)22/h6-9,17-21H,10H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate has a molecular weight of 486.50 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(4-methylphenyl)sulfonyloxan-2-yl]methyl acetate is sourced from PubChem (CID 540072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).