methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate

C24H48O4S2 — CID 56617122

IUPACmethyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate
SMILESCCCCCCCCSCC(C)CS(=O)(=O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C24H48O4S2/c1-4-5-6-7-13-16-19-29-21-23(2)22-30(26,27)20-17-14-11-9-8-10-12-15-18-24(25)28-3/h23H,4-22H2,1-3H3
InChIKeyIAKLSFORWLAZER-UHFFFAOYSA-N
MW464.78 g/mol
LogP6.81
Rot. Bonds22

About methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate

methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate (PubChem CID 56617122) has the molecular formula C24H48O4S2 and a molecular weight of 464.78 g/mol. Its IUPAC name is methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate.

Molecular Properties

Compound Namemethyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate
PubChem CID56617122
Molecular FormulaC24H48O4S2
Molecular Weight464.78 g/mol
Exact Mass464.30
IUPAC Namemethyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate
SMILESCCCCCCCCSCC(C)CS(=O)(=O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C24H48O4S2/c1-4-5-6-7-13-16-19-29-21-23(2)22-30(26,27)20-17-14-11-9-8-10-12-15-18-24(25)28-3/h23H,4-22H2,1-3H3
InChIKeyIAKLSFORWLAZER-UHFFFAOYSA-N
XLogP6.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
methyl heptanoate;dihydrochloride
CID 140971064

Frequently Asked Questions

What is the IUPAC name of methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate?
The IUPAC name of methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate (CID 56617122) is methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate.
What is the SMILES notation for methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate?
The canonical SMILES for methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate is CCCCCCCCSCC(C)CS(=O)(=O)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate?
The InChIKey is IAKLSFORWLAZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4S2/c1-4-5-6-7-13-16-19-29-21-23(2)22-30(26,27)20-17-14-11-9-8-10-12-15-18-24(25)28-3/h23H,4-22H2,1-3H3.
What are the key properties of methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate?
methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate has a molecular weight of 464.78 g/mol, XLogP of 6.81, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(2-methyl-3-octylsulfanylpropyl)sulfonylundecanoate is sourced from PubChem (CID 56617122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).