ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate

C18H20O4S — CID 135013926

IUPACethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O4S/c1-3-22-17(19)18(2,14-15-10-6-4-7-11-15)23(20,21)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3/t18-/m0/s1
InChIKeyPHMIIHCIPHYQPT-SFHVURJKSA-N
MW332.42 g/mol
LogP3.02
Rot. Bonds6

About ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate

ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate (PubChem CID 135013926) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate
PubChem CID135013926
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Nameethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@](C)(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O4S/c1-3-22-17(19)18(2,14-15-10-6-4-7-11-15)23(20,21)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3/t18-/m0/s1
InChIKeyPHMIIHCIPHYQPT-SFHVURJKSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate 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

Rofecoxib
CID 5090
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
Rofecoxib-d5
CID 11681277
6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
trans-Dihydrorofecoxib
CID 44323766
2-[3-(Benzenesulfonyl)phenyl]propanoic acid
CID 44427691

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate (CID 135013926) is ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate is CCOC(=O)[C@](C)(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate?
The InChIKey is PHMIIHCIPHYQPT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20O4S/c1-3-22-17(19)18(2,14-15-10-6-4-7-11-15)23(20,21)16-12-8-5-9-13-16/h4-13H,3,14H2,1-2H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate?
ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate has a molecular weight of 332.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzenesulfonyl)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 135013926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).