methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate

C26H42O5S — CID 18177476

IUPACmethyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate
SMILESCCCCCCC(C/C=C/CCCCCCCC(=O)OC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H42O5S/c1-4-5-6-13-16-24(31-32(28,29)25-21-19-23(2)20-22-25)17-14-11-9-7-8-10-12-15-18-26(27)30-3/h11,14,19-22,24H,4-10,12-13,15-18H2,1-3H3/b14-11+
InChIKeyWADPZFQBHWHFPS-SDNWHVSQSA-N
MW466.68 g/mol
LogP6.89
Rot. Bonds18

About methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate

methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate (PubChem CID 18177476) has the molecular formula C26H42O5S and a molecular weight of 466.68 g/mol. Its IUPAC name is methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate
PubChem CID18177476
Molecular FormulaC26H42O5S
Molecular Weight466.68 g/mol
Exact Mass466.28
IUPAC Namemethyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate
SMILESCCCCCCC(C/C=C/CCCCCCCC(=O)OC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H42O5S/c1-4-5-6-13-16-24(31-32(28,29)25-21-19-23(2)20-22-25)17-14-11-9-7-8-10-12-15-18-26(27)30-3/h11,14,19-22,24H,4-10,12-13,15-18H2,1-3H3/b14-11+
InChIKeyWADPZFQBHWHFPS-SDNWHVSQSA-N
XLogP6.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-(4-Sulfophenyl)butyrate
CID 46173017
8-(4-Sulfophenyl)nonanoic acid
CID 102066155
C11-Sulfophenyl alkyl carboxylic acid
CID 101056938
8-(4-Sulfophenyl)octanoic acid
CID 53987276
10-(4-Sulfophenyl)decanoic acid
CID 100942782
3-(4-Sulfamoylphenyl)propanoate
CID 7210839
4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076

Frequently Asked Questions

What is the IUPAC name of methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate?
The IUPAC name of methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate (CID 18177476) is methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate.
What is the SMILES notation for methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate?
The canonical SMILES for methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate is CCCCCCC(C/C=C/CCCCCCCC(=O)OC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate?
The InChIKey is WADPZFQBHWHFPS-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H42O5S/c1-4-5-6-13-16-24(31-32(28,29)25-21-19-23(2)20-22-25)17-14-11-9-7-8-10-12-15-18-26(27)30-3/h11,14,19-22,24H,4-10,12-13,15-18H2,1-3H3/b14-11+.
What are the key properties of methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate?
methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate has a molecular weight of 466.68 g/mol, XLogP of 6.89, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-12-(4-methylphenyl)sulfonyloxyoctadec-9-enoate is sourced from PubChem (CID 18177476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).