[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate

C21H28O3S — CID 102412656

IUPAC[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@H](Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O3S/c1-3-4-5-9-12-20(17-19-10-7-6-8-11-19)24-25(22,23)21-15-13-18(2)14-16-21/h6-8,10-11,13-16,20H,3-5,9,12,17H2,1-2H3/t20-/m1/s1
InChIKeyVLZZRTITAAEMAV-HXUWFJFHSA-N
MW360.52 g/mol
LogP5.28
Rot. Bonds10

About [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate

[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate (PubChem CID 102412656) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
PubChem CID102412656
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@H](Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O3S/c1-3-4-5-9-12-20(17-19-10-7-6-8-11-19)24-25(22,23)21-15-13-18(2)14-16-21/h6-8,10-11,13-16,20H,3-5,9,12,17H2,1-2H3/t20-/m1/s1
InChIKeyVLZZRTITAAEMAV-HXUWFJFHSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.28
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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Related Compounds

1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
decan-5-yl benzenesulfonate
CID 174435902
CID 158715542
CID 158715542
[1-(2-phenylmethoxyhexadecoxy)-3-trityloxypropan-2-yl] 4-methylbenzenesulfonate
CID 23238761
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
heptan-3-yl benzenesulfonate
CID 89440387
2-methoxyoctylbenzene
CID 102054372

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate (CID 102412656) is [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate is CCCCCC[C@H](Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is VLZZRTITAAEMAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28O3S/c1-3-4-5-9-12-20(17-19-10-7-6-8-11-19)24-25(22,23)21-15-13-18(2)14-16-21/h6-8,10-11,13-16,20H,3-5,9,12,17H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 360.52 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102412656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).