[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate

C34H38O9S — CID 59747450

IUPAC[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCC)cc3)cc2)cc1
InChIInChI=1S/C34H38O9S/c1-3-9-33(36)42-28-15-19-30(20-16-28)44(38,39)31-21-17-29(18-22-31)43-34(37)23-12-26-10-13-27(14-11-26)40-24-7-5-6-8-25-41-32(35)4-2/h4,10-11,13-22H,2-3,5-9,12,23-25H2,1H3
InChIKeyAMBXJQBBFTUKSC-UHFFFAOYSA-N
MW622.74 g/mol
LogP6.43
Rot. Bonds18

About [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate

[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate (PubChem CID 59747450) has the molecular formula C34H38O9S and a molecular weight of 622.74 g/mol. Its IUPAC name is [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate.

Molecular Properties

Compound Name[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate
PubChem CID59747450
Molecular FormulaC34H38O9S
Molecular Weight622.74 g/mol
Exact Mass622.22
IUPAC Name[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCC)cc3)cc2)cc1
InChIInChI=1S/C34H38O9S/c1-3-9-33(36)42-28-15-19-30(20-16-28)44(38,39)31-21-17-29(18-22-31)43-34(37)23-12-26-10-13-27(14-11-26)40-24-7-5-6-8-25-41-32(35)4-2/h4,10-11,13-22H,2-3,5-9,12,23-25H2,1H3
InChIKeyAMBXJQBBFTUKSC-UHFFFAOYSA-N
XLogP6.43
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 121311031
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
[4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate;[4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-[2-fluoro-4-(2-prop-2-enoyloxyethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-prop-2-enoyloxyethoxy)benzoate;[4-[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[2-fluoro-4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-hydroxybenzoate;8-methoxyoctyl prop-2-enoate;[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate;[4-[4-[3-[4-(2-prop-2-enoyloxyethoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] 3-[4-(2-prop-2-enoyloxyethoxy)phenyl]propanoate
CID 159897546
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59816708
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
CID 121441027
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate?
The IUPAC name of [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate (CID 59747450) is [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate.
What is the SMILES notation for [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate?
The canonical SMILES for [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate is C=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)CCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate?
The InChIKey is AMBXJQBBFTUKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O9S/c1-3-9-33(36)42-28-15-19-30(20-16-28)44(38,39)31-21-17-29(18-22-31)43-34(37)23-12-26-10-13-27(14-11-26)40-24-7-5-6-8-25-41-32(35)4-2/h4,10-11,13-22H,2-3,5-9,12,23-25H2,1H3.
What are the key properties of [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate?
[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate has a molecular weight of 622.74 g/mol, XLogP of 6.43, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate is sourced from PubChem (CID 59747450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).