[4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate

C34H60O7S — CID 11006600

IUPAC[4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COS(=O)(=O)c1ccc(C)cc1)CC(OCC)OCC
InChIInChI=1S/C34H60O7S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(35)40-28-31(27-34(38-6-2)39-7-3)29-41-42(36,37)32-25-23-30(4)24-26-32/h23-26,31,34H,5-22,27-29H2,1-4H3
InChIKeyCAMCZTCJRLDKKK-UHFFFAOYSA-N
MW612.91 g/mol
LogP8.91
Rot. Bonds28

About [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate

[4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate (PubChem CID 11006600) has the molecular formula C34H60O7S and a molecular weight of 612.91 g/mol. Its IUPAC name is [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate.

Molecular Properties

Compound Name[4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
PubChem CID11006600
Molecular FormulaC34H60O7S
Molecular Weight612.91 g/mol
Exact Mass612.41
IUPAC Name[4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COS(=O)(=O)c1ccc(C)cc1)CC(OCC)OCC
InChIInChI=1S/C34H60O7S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(35)40-28-31(27-34(38-6-2)39-7-3)29-41-42(36,37)32-25-23-30(4)24-26-32/h23-26,31,34H,5-22,27-29H2,1-4H3
InChIKeyCAMCZTCJRLDKKK-UHFFFAOYSA-N
XLogP8.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.91
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
4-(7-Methoxy-7-oxoheptan-2-yl)benzene-1-sulfonic acid
CID 100942737
diMe-SPA6DC
CID 137628339
Methyl 10-(4-methylphenyl)sulfonyloxydecanoate
CID 12573343
Methyl (6s)-6-tosyloxymethyloctanoate
CID 14464506
Methyl (6r)-6-tosyloxymethyloctanoate
CID 14464507
Methyl 3-hydroxy-2-(p-toluenesulfonyloxy)methyl-10-tetrahydropyranyloxydecanoate
CID 14543163
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester
CID 11056130
Stearoyl paratoluenesulfonate
CID 15792956
Methyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
CID 140308988
Methyl 8-(((4-methylphenyl)sulfonyl)oxy)octanoate
CID 536810
3-(2-Ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
CID 11659876

Frequently Asked Questions

What is the IUPAC name of [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate?
The IUPAC name of [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate (CID 11006600) is [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate.
What is the SMILES notation for [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate?
The canonical SMILES for [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COS(=O)(=O)c1ccc(C)cc1)CC(OCC)OCC.
What is the InChIKey of [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate?
The InChIKey is CAMCZTCJRLDKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O7S/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(35)40-28-31(27-34(38-6-2)39-7-3)29-41-42(36,37)32-25-23-30(4)24-26-32/h23-26,31,34H,5-22,27-29H2,1-4H3.
What are the key properties of [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate?
[4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate has a molecular weight of 612.91 g/mol, XLogP of 8.91, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate is sourced from PubChem (CID 11006600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).