octyl 4-methylbenzenesulfonate

C15H24O3S — CID 599296

IUPACoctyl 4-methylbenzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O3S/c1-3-4-5-6-7-8-13-18-19(16,17)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3
InChIKeyLYQJBZLAANNIER-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.06
Rot. Bonds9

About octyl 4-methylbenzenesulfonate

octyl 4-methylbenzenesulfonate (PubChem CID 599296) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is octyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoctyl 4-methylbenzenesulfonate
PubChem CID599296
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Nameoctyl 4-methylbenzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O3S/c1-3-4-5-6-7-8-13-18-19(16,17)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3
InChIKeyLYQJBZLAANNIER-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.06
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 octyl 4-methylbenzenesulfonate?
The IUPAC name of octyl 4-methylbenzenesulfonate (CID 599296) is octyl 4-methylbenzenesulfonate.
What is the SMILES notation for octyl 4-methylbenzenesulfonate?
The canonical SMILES for octyl 4-methylbenzenesulfonate is CCCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of octyl 4-methylbenzenesulfonate?
The InChIKey is LYQJBZLAANNIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-3-4-5-6-7-8-13-18-19(16,17)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3.
What are the key properties of octyl 4-methylbenzenesulfonate?
octyl 4-methylbenzenesulfonate has a molecular weight of 284.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-methylbenzenesulfonate is sourced from PubChem (CID 599296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).