2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate

C36H42O12S4 — CID 21102675

IUPAC2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OCC(OS(=O)(=O)c2ccc(CC)cc2)C(COS(=O)(=O)c2ccc(CC)cc2)OS(=O)(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C36H42O12S4/c1-5-27-9-17-31(18-10-27)49(37,38)45-25-35(47-51(41,42)33-21-13-29(7-3)14-22-33)36(48-52(43,44)34-23-15-30(8-4)16-24-34)26-46-50(39,40)32-19-11-28(6-2)12-20-32/h9-24,35-36H,5-8,25-26H2,1-4H3
InChIKeyQSFMPWWZAATBGO-UHFFFAOYSA-N
MW794.99 g/mol
LogP5.60
Rot. Bonds19

About 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate

2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate (PubChem CID 21102675) has the molecular formula C36H42O12S4 and a molecular weight of 794.99 g/mol. Its IUPAC name is 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate
PubChem CID21102675
Molecular FormulaC36H42O12S4
Molecular Weight794.99 g/mol
Exact Mass794.16
IUPAC Name2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OCC(OS(=O)(=O)c2ccc(CC)cc2)C(COS(=O)(=O)c2ccc(CC)cc2)OS(=O)(=O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C36H42O12S4/c1-5-27-9-17-31(18-10-27)49(37,38)45-25-35(47-51(41,42)33-21-13-29(7-3)14-22-33)36(48-52(43,44)34-23-15-30(8-4)16-24-34)26-46-50(39,40)32-19-11-28(6-2)12-20-32/h9-24,35-36H,5-8,25-26H2,1-4H3
InChIKeyQSFMPWWZAATBGO-UHFFFAOYSA-N
XLogP5.60
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.99
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate
CID 118654549
3-methoxypropyl 4-ethylbenzenesulfonate
CID 139894241
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
3-trimethylsilylpropyl 4-ethylbenzenesulfonate
CID 21102850
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
triethylsilyl 4-ethylbenzenesulfonate
CID 22104928
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2R,3S)-4-azido-3-hydroxy-2-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 101253626
1-ethyl-4-methylsulfonylbenzene
CID 143759723
(4-ethylphenyl)sulfonylformonitrile
CID 117036973
2-methylpropyl 3-ethylbenzenesulfonate
CID 22436754
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate?
The IUPAC name of 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate (CID 21102675) is 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate.
What is the SMILES notation for 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate?
The canonical SMILES for 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)OCC(OS(=O)(=O)c2ccc(CC)cc2)C(COS(=O)(=O)c2ccc(CC)cc2)OS(=O)(=O)c2ccc(CC)cc2)cc1.
What is the InChIKey of 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate?
The InChIKey is QSFMPWWZAATBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O12S4/c1-5-27-9-17-31(18-10-27)49(37,38)45-25-35(47-51(41,42)33-21-13-29(7-3)14-22-33)36(48-52(43,44)34-23-15-30(8-4)16-24-34)26-46-50(39,40)32-19-11-28(6-2)12-20-32/h9-24,35-36H,5-8,25-26H2,1-4H3.
What are the key properties of 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate?
2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate has a molecular weight of 794.99 g/mol, XLogP of 5.60, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate is sourced from PubChem (CID 21102675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).