[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate

C19H20O6S — CID 118337673

IUPAC[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
SMILESCS(=O)(=O)O[C@@H](CCC=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20O6S/c1-26(22,23)25-18(8-5-13-20)14-24-19(21)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-4,6-7,9-13,18H,5,8,14H2,1H3/t18-/m0/s1
InChIKeyOYALLVOGGSUOQK-SFHVURJKSA-N
MW376.43 g/mol
LogP2.83
Rot. Bonds9

About [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate

[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate (PubChem CID 118337673) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
PubChem CID118337673
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
SMILESCS(=O)(=O)O[C@@H](CCC=O)COC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H20O6S/c1-26(22,23)25-18(8-5-13-20)14-24-19(21)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-4,6-7,9-13,18H,5,8,14H2,1H3/t18-/m0/s1
InChIKeyOYALLVOGGSUOQK-SFHVURJKSA-N
XLogP2.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 159971588
[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
CID 134233326
[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
CID 118337747
[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate
CID 144931051
[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
[(3S)-3-methylsulfonyloxybutyl] benzoate
CID 86674940
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzoate
CID 101417718
methylsulfanyl 4-phenylbenzoate
CID 91284113
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
ethyl 4-azulen-2-ylbenzoate
CID 122206706
(3S,4S)-4-hydroxy-6-oxo-3-[(1S)-2-(4-phenylbenzoyl)oxy-1-trimethylsilyloxyethyl]hexanoic acid
CID 22797231

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate?
The IUPAC name of [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate (CID 118337673) is [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate.
What is the SMILES notation for [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate?
The canonical SMILES for [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate is CS(=O)(=O)O[C@@H](CCC=O)COC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate?
The InChIKey is OYALLVOGGSUOQK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20O6S/c1-26(22,23)25-18(8-5-13-20)14-24-19(21)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-4,6-7,9-13,18H,5,8,14H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate?
[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate has a molecular weight of 376.43 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate is sourced from PubChem (CID 118337673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).