[(2R)-octan-2-yl] 4-methylbenzenesulfonate

C15H24O3S — CID 7832377

IUPAC[(2R)-octan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O3S/c1-4-5-6-7-8-14(3)18-19(16,17)15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3/t14-/m1/s1
InChIKeyXXDKRMQJHKMZPC-CQSZACIVSA-N
MW284.42 g/mol
LogP4.06
Rot. Bonds8

About [(2R)-octan-2-yl] 4-methylbenzenesulfonate

[(2R)-octan-2-yl] 4-methylbenzenesulfonate (PubChem CID 7832377) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-octan-2-yl] 4-methylbenzenesulfonate
PubChem CID7832377
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name[(2R)-octan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H24O3S/c1-4-5-6-7-8-14(3)18-19(16,17)15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3/t14-/m1/s1
InChIKeyXXDKRMQJHKMZPC-CQSZACIVSA-N
XLogP4.06
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 ≤ 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 [(2R)-octan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-octan-2-yl] 4-methylbenzenesulfonate (CID 7832377) is [(2R)-octan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-octan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-octan-2-yl] 4-methylbenzenesulfonate is CCCCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-octan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is XXDKRMQJHKMZPC-CQSZACIVSA-N. The full InChI is InChI=1S/C15H24O3S/c1-4-5-6-7-8-14(3)18-19(16,17)15-11-9-13(2)10-12-15/h9-12,14H,4-8H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-octan-2-yl] 4-methylbenzenesulfonate?
[(2R)-octan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 284.42 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 7832377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).