2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate

C28H34O8S2 — CID 15150266

IUPAC2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCC(COCCOS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H34O8S2/c1-23-8-12-27(13-9-23)37(29,30)35-18-16-33-21-26(20-25-6-4-3-5-7-25)22-34-17-19-36-38(31,32)28-14-10-24(2)11-15-28/h3-15,26H,16-22H2,1-2H3
InChIKeyROQSVDRSCMTRTJ-UHFFFAOYSA-N
MW562.71 g/mol
LogP4.31
Rot. Bonds16

About 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate

2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 15150266) has the molecular formula C28H34O8S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
PubChem CID15150266
Molecular FormulaC28H34O8S2
Molecular Weight562.71 g/mol
Exact Mass562.17
IUPAC Name2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCC(COCCOS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C28H34O8S2/c1-23-8-12-27(13-9-23)37(29,30)35-18-16-33-21-26(20-25-6-4-3-5-7-25)22-34-17-19-36-38(31,32)28-14-10-24(2)11-15-28/h3-15,26H,16-22H2,1-2H3
InChIKeyROQSVDRSCMTRTJ-UHFFFAOYSA-N
XLogP4.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148298
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
2-(2-methylpropoxy)ethyl benzenesulfonate
CID 139894281
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000036
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(2R)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000035

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate (CID 15150266) is 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCC(COCCOS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is ROQSVDRSCMTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8S2/c1-23-8-12-27(13-9-23)37(29,30)35-18-16-33-21-26(20-25-6-4-3-5-7-25)22-34-17-19-36-38(31,32)28-14-10-24(2)11-15-28/h3-15,26H,16-22H2,1-2H3.
What are the key properties of 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate?
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 562.71 g/mol, XLogP of 4.31, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15150266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).