1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate

C24H42O10S — CID 118654549

IUPAC1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OC(C)COCC(OCC(C)O)C(COCC(C)O)OCC(C)O)cc1
InChIInChI=1S/C24H42O10S/c1-6-21-7-9-22(10-8-21)35(28,29)34-20(5)14-31-16-24(33-13-19(4)27)23(32-12-18(3)26)15-30-11-17(2)25/h7-10,17-20,23-27H,6,11-16H2,1-5H3
InChIKeyZBMMLQGSXUNPKS-UHFFFAOYSA-N
MW522.66 g/mol
LogP1.29
Rot. Bonds19

About 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate

1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate (PubChem CID 118654549) has the molecular formula C24H42O10S and a molecular weight of 522.66 g/mol. Its IUPAC name is 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate
PubChem CID118654549
Molecular FormulaC24H42O10S
Molecular Weight522.66 g/mol
Exact Mass522.25
IUPAC Name1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OC(C)COCC(OCC(C)O)C(COCC(C)O)OCC(C)O)cc1
InChIInChI=1S/C24H42O10S/c1-6-21-7-9-22(10-8-21)35(28,29)34-20(5)14-31-16-24(33-13-19(4)27)23(32-12-18(3)26)15-30-11-17(2)25/h7-10,17-20,23-27H,6,11-16H2,1-5H3
InChIKeyZBMMLQGSXUNPKS-UHFFFAOYSA-N
XLogP1.29
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-tris[(4-ethylphenyl)sulfonyloxy]butyl 4-ethylbenzenesulfonate
CID 21102675
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
butan-2-yl 4-propylbenzenesulfonate
CID 139720076
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
[(2R)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745312
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
triethylsilyl 4-ethylbenzenesulfonate
CID 22104928

Frequently Asked Questions

What is the IUPAC name of 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate?
The IUPAC name of 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate (CID 118654549) is 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate.
What is the SMILES notation for 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate?
The canonical SMILES for 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)OC(C)COCC(OCC(C)O)C(COCC(C)O)OCC(C)O)cc1.
What is the InChIKey of 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate?
The InChIKey is ZBMMLQGSXUNPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O10S/c1-6-21-7-9-22(10-8-21)35(28,29)34-20(5)14-31-16-24(33-13-19(4)27)23(32-12-18(3)26)15-30-11-17(2)25/h7-10,17-20,23-27H,6,11-16H2,1-5H3.
What are the key properties of 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate?
1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate has a molecular weight of 522.66 g/mol, XLogP of 1.29, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3,4-tris(2-hydroxypropoxy)butoxy]propan-2-yl 4-ethylbenzenesulfonate is sourced from PubChem (CID 118654549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).