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

C21H26O4S — CID 102314979

IUPAC[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H26O4S/c1-3-4-5-9-12-20(21(22)18-10-7-6-8-11-18)25-26(23,24)19-15-13-17(2)14-16-19/h6-8,10-11,13-16,20H,3-5,9,12H2,1-2H3/t20-/m1/s1
InChIKeyWWKCCQBBNOJXBY-HXUWFJFHSA-N
MW374.50 g/mol
LogP4.92
Rot. Bonds10

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

[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate (PubChem CID 102314979) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
PubChem CID102314979
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
SMILESCCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H26O4S/c1-3-4-5-9-12-20(21(22)18-10-7-6-8-11-18)25-26(23,24)19-15-13-17(2)14-16-19/h6-8,10-11,13-16,20H,3-5,9,12H2,1-2H3/t20-/m1/s1
InChIKeyWWKCCQBBNOJXBY-HXUWFJFHSA-N
XLogP4.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
(3-methylidene-1-phenyloctan-4-yl) 4-methylbenzenesulfonate
CID 59861636
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
CID 57376593
CID 57376593
nonadecan-2-yl benzenesulfonate
CID 140728103
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate (CID 102314979) is [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate is CCCCCC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is WWKCCQBBNOJXBY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26O4S/c1-3-4-5-9-12-20(21(22)18-10-7-6-8-11-18)25-26(23,24)19-15-13-17(2)14-16-19/h6-8,10-11,13-16,20H,3-5,9,12H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 374.50 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102314979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).