2,3-dioctadecoxypropyl 4-methylbenzenesulfonate

C46H86O5S — CID 15358309

IUPAC2,3-dioctadecoxypropyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOCC(COS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H86O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-49-42-45(43-51-52(47,48)46-38-36-44(3)37-39-46)50-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-39,45H,4-35,40-43H2,1-3H3
InChIKeyDZBNMDZYAINNTN-UHFFFAOYSA-N
MW751.26 g/mol
LogP14.63
Rot. Bonds41

About 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate

2,3-dioctadecoxypropyl 4-methylbenzenesulfonate (PubChem CID 15358309) has the molecular formula C46H86O5S and a molecular weight of 751.26 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dioctadecoxypropyl 4-methylbenzenesulfonate
PubChem CID15358309
Molecular FormulaC46H86O5S
Molecular Weight751.26 g/mol
Exact Mass750.62
IUPAC Name2,3-dioctadecoxypropyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOCC(COS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H86O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-49-42-45(43-51-52(47,48)46-38-36-44(3)37-39-46)50-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-39,45H,4-35,40-43H2,1-3H3
InChIKeyDZBNMDZYAINNTN-UHFFFAOYSA-N
XLogP14.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.26
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate (CID 15358309) is 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCCOCC(COS(=O)(=O)c1ccc(C)cc1)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate?
The InChIKey is DZBNMDZYAINNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O5S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-49-42-45(43-51-52(47,48)46-38-36-44(3)37-39-46)50-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-39,45H,4-35,40-43H2,1-3H3.
What are the key properties of 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate?
2,3-dioctadecoxypropyl 4-methylbenzenesulfonate has a molecular weight of 751.26 g/mol, XLogP of 14.63, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctadecoxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15358309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).