methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate

C9H18O4S — CID 79629782

IUPACmethyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)C(C)C
InChIInChI=1S/C9H18O4S/c1-7(2)14(11,12)6-9(3,4)8(10)13-5/h7H,6H2,1-5H3
InChIKeyKZZBTPUZVVFAFQ-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.01
Rot. Bonds4

About methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate

methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate (PubChem CID 79629782) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
PubChem CID79629782
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Namemethyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)C(C)C
InChIInChI=1S/C9H18O4S/c1-7(2)14(11,12)6-9(3,4)8(10)13-5/h7H,6H2,1-5H3
InChIKeyKZZBTPUZVVFAFQ-UHFFFAOYSA-N
XLogP1.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
methyl 2,2-dimethyl-3-propylsulfonylpropanoate
CID 79629974
methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
CID 79629481
methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
CID 79629680
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 3-(1-hydroxypropan-2-ylamino)-2,2-dimethylpropanoate
CID 79623523
methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate
CID 114235838
methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
CID 141343255
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
methyl 2,2-dimethyl-5-propan-2-yloxypentanoate
CID 59323556
methyl 2,2-dimethyl-3-(2,3,3-trimethylbutylamino)propanoate
CID 83143662

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate (CID 79629782) is methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate is COC(=O)C(C)(C)CS(=O)(=O)C(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate?
The InChIKey is KZZBTPUZVVFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-7(2)14(11,12)6-9(3,4)8(10)13-5/h7H,6H2,1-5H3.
What are the key properties of methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate?
methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate has a molecular weight of 222.31 g/mol, XLogP of 1.01, 4 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-propan-2-ylsulfonylpropanoate is sourced from PubChem (CID 79629782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).