tridecan-6-yl 4-methylbenzenesulfonate

C20H34O3S — CID 102487246

IUPACtridecan-6-yl 4-methylbenzenesulfonate
SMILESCCCCCCCC(CCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34O3S/c1-4-6-8-9-11-13-19(12-10-7-5-2)23-24(21,22)20-16-14-18(3)15-17-20/h14-17,19H,4-13H2,1-3H3
InChIKeyOIURRUCWBJGOJE-UHFFFAOYSA-N
MW354.56 g/mol
LogP6.01
Rot. Bonds13

About tridecan-6-yl 4-methylbenzenesulfonate

tridecan-6-yl 4-methylbenzenesulfonate (PubChem CID 102487246) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is tridecan-6-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nametridecan-6-yl 4-methylbenzenesulfonate
PubChem CID102487246
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Nametridecan-6-yl 4-methylbenzenesulfonate
SMILESCCCCCCCC(CCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34O3S/c1-4-6-8-9-11-13-19(12-10-7-5-2)23-24(21,22)20-16-14-18(3)15-17-20/h14-17,19H,4-13H2,1-3H3
InChIKeyOIURRUCWBJGOJE-UHFFFAOYSA-N
XLogP6.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.01
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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Frequently Asked Questions

What is the IUPAC name of tridecan-6-yl 4-methylbenzenesulfonate?
The IUPAC name of tridecan-6-yl 4-methylbenzenesulfonate (CID 102487246) is tridecan-6-yl 4-methylbenzenesulfonate.
What is the SMILES notation for tridecan-6-yl 4-methylbenzenesulfonate?
The canonical SMILES for tridecan-6-yl 4-methylbenzenesulfonate is CCCCCCCC(CCCCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tridecan-6-yl 4-methylbenzenesulfonate?
The InChIKey is OIURRUCWBJGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-4-6-8-9-11-13-19(12-10-7-5-2)23-24(21,22)20-16-14-18(3)15-17-20/h14-17,19H,4-13H2,1-3H3.
What are the key properties of tridecan-6-yl 4-methylbenzenesulfonate?
tridecan-6-yl 4-methylbenzenesulfonate has a molecular weight of 354.56 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-6-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 102487246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).