octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate

C57H108O3S — CID 54492744

IUPACoctadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1c(CCCCCCCCCCCCCCCC)cc(C)cc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C57H108O3S/c1-5-8-11-14-17-20-23-26-29-30-33-36-39-42-45-48-51-60-61(58,59)57-55(49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-2)52-54(4)53-56(57)50-47-44-41-38-35-32-28-25-22-19-16-13-10-7-3/h52-53H,5-51H2,1-4H3
InChIKeyXWXDPHUNQPTOPP-UHFFFAOYSA-N
MW873.55 g/mol
LogP20.01
Rot. Bonds49

About octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate

octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate (PubChem CID 54492744) has the molecular formula C57H108O3S and a molecular weight of 873.55 g/mol. Its IUPAC name is octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoctadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate
PubChem CID54492744
Molecular FormulaC57H108O3S
Molecular Weight873.55 g/mol
Exact Mass872.80
IUPAC Nameoctadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1c(CCCCCCCCCCCCCCCC)cc(C)cc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C57H108O3S/c1-5-8-11-14-17-20-23-26-29-30-33-36-39-42-45-48-51-60-61(58,59)57-55(49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-2)52-54(4)53-56(57)50-47-44-41-38-35-32-28-25-22-19-16-13-10-7-3/h52-53H,5-51H2,1-4H3
InChIKeyXWXDPHUNQPTOPP-UHFFFAOYSA-N
XLogP20.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.55
LogP ≤ 520.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
tetradecyl 2-tetradecylnaphthalene-1-sulfonate
CID 87073047
butyl 3,4,5-tributyl-2-hexylbenzenesulfonate
CID 175207554
sodium;hydride;nonyl 2-nonylnaphthalene-1-sulfonate
CID 173354968
decyl 3-methylbenzenesulfonate
CID 174294135
sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
CID 22892679
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
1-heptyl-2,3,5-trimethylbenzene
CID 90943000
azane;16,16-dimethylheptadecyl 2-dodecylbenzenesulfonate
CID 172838159
hexadecyl benzenesulfonate
CID 5238354
CID 161209831
CID 161209831
CID 157196428
CID 157196428

Frequently Asked Questions

What is the IUPAC name of octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate?
The IUPAC name of octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate (CID 54492744) is octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate.
What is the SMILES notation for octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate?
The canonical SMILES for octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)c1c(CCCCCCCCCCCCCCCC)cc(C)cc1CCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate?
The InChIKey is XWXDPHUNQPTOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H108O3S/c1-5-8-11-14-17-20-23-26-29-30-33-36-39-42-45-48-51-60-61(58,59)57-55(49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-2)52-54(4)53-56(57)50-47-44-41-38-35-32-28-25-22-19-16-13-10-7-3/h52-53H,5-51H2,1-4H3.
What are the key properties of octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate?
octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate has a molecular weight of 873.55 g/mol, XLogP of 20.01, 49 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2,6-dihexadecyl-4-methylbenzenesulfonate is sourced from PubChem (CID 54492744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).