[(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate

C26H46O5S — CID 11113448

IUPAC[(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H46O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-22-25(27)23-31-32(28,29)26-19-17-24(2)18-20-26/h17-20,25,27H,3-16,21-23H2,1-2H3/t25-/m1/s1
InChIKeyUUEUZIPDQUXORP-RUZDIDTESA-N
MW470.72 g/mol
LogP6.56
Rot. Bonds21

About [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate

[(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 11113448) has the molecular formula C26H46O5S and a molecular weight of 470.72 g/mol. Its IUPAC name is [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID11113448
Molecular FormulaC26H46O5S
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name[(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H46O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-22-25(27)23-31-32(28,29)26-19-17-24(2)18-20-26/h17-20,25,27H,3-16,21-23H2,1-2H3/t25-/m1/s1
InChIKeyUUEUZIPDQUXORP-RUZDIDTESA-N
XLogP6.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.56
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 [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 11113448) is [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate is CCCCCCCCCCCCCCCCOC[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is UUEUZIPDQUXORP-RUZDIDTESA-N. The full InChI is InChI=1S/C26H46O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-22-25(27)23-31-32(28,29)26-19-17-24(2)18-20-26/h17-20,25,27H,3-16,21-23H2,1-2H3/t25-/m1/s1.
What are the key properties of [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
[(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 470.72 g/mol, XLogP of 6.56, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hexadecoxy-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11113448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).