2-ethylhexyl 4-methylbenzenesulfonate

C15H24O3S — CID 12815427

IUPAC2-ethylhexyl 4-methylbenzenesulfonate
SMILESCCCCC(CC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O3S/c1-4-6-7-14(5-2)12-18-19(16,17)15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3
InChIKeyKYWZDAWYRTUKGJ-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.92
Rot. Bonds8

About 2-ethylhexyl 4-methylbenzenesulfonate

2-ethylhexyl 4-methylbenzenesulfonate (PubChem CID 12815427) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-ethylhexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-ethylhexyl 4-methylbenzenesulfonate
PubChem CID12815427
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name2-ethylhexyl 4-methylbenzenesulfonate
SMILESCCCCC(CC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O3S/c1-4-6-7-14(5-2)12-18-19(16,17)15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3
InChIKeyKYWZDAWYRTUKGJ-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-methylbenzenesulfonate?
The IUPAC name of 2-ethylhexyl 4-methylbenzenesulfonate (CID 12815427) is 2-ethylhexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-ethylhexyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-ethylhexyl 4-methylbenzenesulfonate is CCCCC(CC)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-ethylhexyl 4-methylbenzenesulfonate?
The InChIKey is KYWZDAWYRTUKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-4-6-7-14(5-2)12-18-19(16,17)15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3.
What are the key properties of 2-ethylhexyl 4-methylbenzenesulfonate?
2-ethylhexyl 4-methylbenzenesulfonate has a molecular weight of 284.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12815427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).