3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione

C19H20O4S — CID 139148215

IUPAC3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@H](c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H20O4S/c1-14(20)18(15(2)21)19(17-11-7-4-8-12-17)24(22,23)13-16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3/t19-/m0/s1
InChIKeyWVPVTQSOXGSQRT-IBGZPJMESA-N
MW344.43 g/mol
LogP3.14
Rot. Bonds7

About 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione

3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione (PubChem CID 139148215) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione
PubChem CID139148215
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@H](c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H20O4S/c1-14(20)18(15(2)21)19(17-11-7-4-8-12-17)24(22,23)13-16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3/t19-/m0/s1
InChIKeyWVPVTQSOXGSQRT-IBGZPJMESA-N
XLogP3.14
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfonylbutan-2-one
CID 64644087
ethyl 4-benzylsulfonyl-3,4-diphenylbutanoate
CID 134086913
[nitro(phenyl)methyl]sulfonylmethylbenzene
CID 561365
(2S,3S)-2-(benzylsulfonylmethyl)-3-phenylbutanoic acid
CID 10336874
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
benzylsulfonyl acetate
CID 18539477
1-benzhydrylsulfonylpropan-2-one
CID 21035141
(2-benzylsulfonyl-1-phenylethyl)-trimethylsilane
CID 10544593
benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate
CID 102285138
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-acetyl-3-phenylbutanoic acid
CID 12561389
2-amino-3-phenylpropanoic acid;ethane
CID 91596942

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione (CID 139148215) is 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@H](c1ccccc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione?
The InChIKey is WVPVTQSOXGSQRT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20O4S/c1-14(20)18(15(2)21)19(17-11-7-4-8-12-17)24(22,23)13-16-9-5-3-6-10-16/h3-12,18-19H,13H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione?
3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione has a molecular weight of 344.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-benzylsulfonyl(phenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 139148215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).