benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate

C18H20O4S — CID 118283408

IUPACbenzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate
SMILESC[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O4S/c1-14(18(19)22-13-15-7-4-3-5-8-15)11-16-9-6-10-17(12-16)23(2,20)21/h3-10,12,14H,11,13H2,1-2H3/t14-/m0/s1
InChIKeyNZTHNXOKVYUDCG-AWEZNQCLSA-N
MW332.42 g/mol
LogP3.01
Rot. Bonds6

About benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate

benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 118283408) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate
PubChem CID118283408
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Namebenzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate
SMILESC[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O4S/c1-14(18(19)22-13-15-7-4-3-5-8-15)11-16-9-6-10-17(12-16)23(2,20)21/h3-10,12,14H,11,13H2,1-2H3/t14-/m0/s1
InChIKeyNZTHNXOKVYUDCG-AWEZNQCLSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate (CID 118283408) is benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate is C[C@@H](Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate?
The InChIKey is NZTHNXOKVYUDCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20O4S/c1-14(18(19)22-13-15-7-4-3-5-8-15)11-16-9-6-10-17(12-16)23(2,20)21/h3-10,12,14H,11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate?
benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 332.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-methyl-3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 118283408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).