(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate

C17H18O4S — CID 174937203

IUPAC(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate
SMILESCC(Cc1ccccc1)C(=O)Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H18O4S/c1-13(11-14-7-4-3-5-8-14)17(18)21-15-9-6-10-16(12-15)22(2,19)20/h3-10,12-13H,11H2,1-2H3
InChIKeyJNYRXQXEADASDI-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.87
Rot. Bonds5

About (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate

(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate (PubChem CID 174937203) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate
PubChem CID174937203
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate
SMILESCC(Cc1ccccc1)C(=O)Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C17H18O4S/c1-13(11-14-7-4-3-5-8-14)17(18)21-15-9-6-10-16(12-15)22(2,19)20/h3-10,12-13H,11H2,1-2H3
InChIKeyJNYRXQXEADASDI-UHFFFAOYSA-N
XLogP2.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
[1-(3-methylsulfonylphenyl)-2-phenylethyl]hydrazine
CID 105283041
N-benzyl-2-(3-methylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 55733109
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
O-(3-methylsulfonylphenyl) carbamothioate
CID 87542484
methyl 2-methyl-3-phenylpropanoate
CID 11105919
2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
CID 43807014
(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 155323105
2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 4075518
(2R)-1-(3-methylsulfonylphenoxy)-3-phenylmethoxypropan-2-ol
CID 167872482

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate?
The IUPAC name of (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate (CID 174937203) is (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate.
What is the SMILES notation for (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate?
The canonical SMILES for (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate is CC(Cc1ccccc1)C(=O)Oc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate?
The InChIKey is JNYRXQXEADASDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13(11-14-7-4-3-5-8-14)17(18)21-15-9-6-10-16(12-15)22(2,19)20/h3-10,12-13H,11H2,1-2H3.
What are the key properties of (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate?
(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate has a molecular weight of 318.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate is sourced from PubChem (CID 174937203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).