methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate

C17H24O5S — CID 129197990

IUPACmethyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate
SMILESCCCCCC(=O)C(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C17H24O5S/c1-4-5-6-7-16(18)15(17(19)22-2)12-13-8-10-14(11-9-13)23(3,20)21/h8-11,15H,4-7,12H2,1-3H3
InChIKeyZOTFXZKELPVCHD-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.57
Rot. Bonds9

About methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate

methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate (PubChem CID 129197990) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate
PubChem CID129197990
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Namemethyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate
SMILESCCCCCC(=O)C(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C17H24O5S/c1-4-5-6-7-16(18)15(17(19)22-2)12-13-8-10-14(11-9-13)23(3,20)21/h8-11,15H,4-7,12H2,1-3H3
InChIKeyZOTFXZKELPVCHD-UHFFFAOYSA-N
XLogP2.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate?
The IUPAC name of methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate (CID 129197990) is methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate.
What is the SMILES notation for methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate?
The canonical SMILES for methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate is CCCCCC(=O)C(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate?
The InChIKey is ZOTFXZKELPVCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S/c1-4-5-6-7-16(18)15(17(19)22-2)12-13-8-10-14(11-9-13)23(3,20)21/h8-11,15H,4-7,12H2,1-3H3.
What are the key properties of methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate?
methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate has a molecular weight of 340.44 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylsulfonylphenyl)methyl]-3-oxooctanoate is sourced from PubChem (CID 129197990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).