(2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate

C28H50O5S — CID 11092300

IUPAC(2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H50O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-24-27(29)25-33-34(30,31)28-21-19-26(2)20-22-28/h19-22,27,29H,3-18,23-25H2,1-2H3
InChIKeyONZIXUIFJLCXEJ-UHFFFAOYSA-N
MW498.77 g/mol
LogP7.34
Rot. Bonds23

About (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate

(2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate (PubChem CID 11092300) has the molecular formula C28H50O5S and a molecular weight of 498.77 g/mol. Its IUPAC name is (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate
PubChem CID11092300
Molecular FormulaC28H50O5S
Molecular Weight498.77 g/mol
Exact Mass498.34
IUPAC Name(2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H50O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-24-27(29)25-33-34(30,31)28-21-19-26(2)20-22-28/h19-22,27,29H,3-18,23-25H2,1-2H3
InChIKeyONZIXUIFJLCXEJ-UHFFFAOYSA-N
XLogP7.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.77
LogP ≤ 57.34
H-Bond Donors ≤ 51
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-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate (CID 11092300) is (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCCCOCC(O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate?
The InChIKey is ONZIXUIFJLCXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-24-27(29)25-33-34(30,31)28-21-19-26(2)20-22-28/h19-22,27,29H,3-18,23-25H2,1-2H3.
What are the key properties of (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate?
(2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate has a molecular weight of 498.77 g/mol, XLogP of 7.34, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octadecoxypropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11092300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).