bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate

C50H90O7S — CID 168798831

IUPACbis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C50H90O7S/c1-6-10-20-28-45(29-21-11-7-2)40-42-55-49(51)34-26-18-14-16-24-32-47(57-58(53,54)48-38-36-44(5)37-39-48)33-25-17-15-19-27-35-50(52)56-43-41-46(30-22-12-8-3)31-23-13-9-4/h36-39,45-47H,6-35,40-43H2,1-5H3
InChIKeyWNMFAWUKKXFTCC-UHFFFAOYSA-N
MW835.33 g/mol
LogP14.95
Rot. Bonds41

About bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate

bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate (PubChem CID 168798831) has the molecular formula C50H90O7S and a molecular weight of 835.33 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate
PubChem CID168798831
Molecular FormulaC50H90O7S
Molecular Weight835.33 g/mol
Exact Mass834.64
IUPAC Namebis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C50H90O7S/c1-6-10-20-28-45(29-21-11-7-2)40-42-55-49(51)34-26-18-14-16-24-32-47(57-58(53,54)48-38-36-44(5)37-39-48)33-25-17-15-19-27-35-50(52)56-43-41-46(30-22-12-8-3)31-23-13-9-4/h36-39,45-47H,6-35,40-43H2,1-5H3
InChIKeyWNMFAWUKKXFTCC-UHFFFAOYSA-N
XLogP14.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.33
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
[3-[(E)-dodec-2-enoyl]oxy-2-(4-methylphenyl)sulfonyloxypropyl] docosanoate
CID 10818849
methyl 10,11-bis-(4-methylphenyl)sulfonyloxyundecanoate
CID 11092765
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
3-heptyldecyl 8-aminooctanoate
CID 169107618
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
bis(3-butylheptyl) hexanedioate
CID 170341681

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate?
The IUPAC name of bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate (CID 168798831) is bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate?
The canonical SMILES for bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate?
The InChIKey is WNMFAWUKKXFTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90O7S/c1-6-10-20-28-45(29-21-11-7-2)40-42-55-49(51)34-26-18-14-16-24-32-47(57-58(53,54)48-38-36-44(5)37-39-48)33-25-17-15-19-27-35-50(52)56-43-41-46(30-22-12-8-3)31-23-13-9-4/h36-39,45-47H,6-35,40-43H2,1-5H3.
What are the key properties of bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate?
bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate has a molecular weight of 835.33 g/mol, XLogP of 14.95, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 9-(4-methylphenyl)sulfonyloxyheptadecanedioate is sourced from PubChem (CID 168798831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).