methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate

C15H22O4S — CID 79629481

IUPACmethyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22O4S/c1-11(2)12-6-8-13(9-7-12)20(17,18)10-15(3,4)14(16)19-5/h6-9,11H,10H2,1-5H3
InChIKeyDPLKUUMKQNURLL-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.78
Rot. Bonds5

About methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate

methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate (PubChem CID 79629481) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
PubChem CID79629481
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Namemethyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22O4S/c1-11(2)12-6-8-13(9-7-12)20(17,18)10-15(3,4)14(16)19-5/h6-9,11H,10H2,1-5H3
InChIKeyDPLKUUMKQNURLL-UHFFFAOYSA-N
XLogP2.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,2-dimethyl-3-(N-methyl-4-propan-2-ylanilino)propanoate
CID 115233613
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
CID 79629782
2-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)acetamide
CID 3937721
methyl 3-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylpropanoate
CID 116927536
N-(2-hydroxy-3-methoxy-2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 90501130
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
5-(4-propan-2-ylphenyl)sulfonylpentanoic acid
CID 28971936

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate (CID 79629481) is methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate is COC(=O)C(C)(C)CS(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate?
The InChIKey is DPLKUUMKQNURLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-11(2)12-6-8-13(9-7-12)20(17,18)10-15(3,4)14(16)19-5/h6-9,11H,10H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate?
methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate has a molecular weight of 298.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate is sourced from PubChem (CID 79629481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).