methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate

C15H20O4S — CID 12592290

IUPACmethyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
SMILESC=CC(C)(CCC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-5-15(3,11-10-14(16)19-4)20(17,18)13-8-6-12(2)7-9-13/h5-9H,1,10-11H2,2-4H3
InChIKeyMESVGGUYGNMDNR-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.67
Rot. Bonds6

About methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate

methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate (PubChem CID 12592290) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
PubChem CID12592290
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namemethyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
SMILESC=CC(C)(CCC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O4S/c1-5-15(3,11-10-14(16)19-4)20(17,18)13-8-6-12(2)7-9-13/h5-9H,1,10-11H2,2-4H3
InChIKeyMESVGGUYGNMDNR-UHFFFAOYSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate 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

(4-Tolylsulphonyl)acetic acid
CID 77538
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
3-(4-Methylbenzenesulfonyl)propanoic acid
CID 780814
4-(4-Methylphenyl)sulfonyl-4-oxanecarboxylic acid methyl ester
CID 3239604
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
1-(3,4-Dimethyl-benzenesulfonyl)-cyclopentanecarboxylic acid
CID 645807
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate?
The IUPAC name of methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate (CID 12592290) is methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate.
What is the SMILES notation for methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate?
The canonical SMILES for methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate is C=CC(C)(CCC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate?
The InChIKey is MESVGGUYGNMDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-5-15(3,11-10-14(16)19-4)20(17,18)13-8-6-12(2)7-9-13/h5-9H,1,10-11H2,2-4H3.
What are the key properties of methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate?
methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate has a molecular weight of 296.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate is sourced from PubChem (CID 12592290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).