methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate

C12H16O4S — CID 11161172

IUPACmethyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-12(2,11(13)16-3)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPWIQSNOPXAHZDP-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.66
Rot. Bonds4

About methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate

methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate (PubChem CID 11161172) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate
PubChem CID11161172
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O4S/c1-12(2,11(13)16-3)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyPWIQSNOPXAHZDP-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate (CID 11161172) is methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate?
The InChIKey is PWIQSNOPXAHZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,11(13)16-3)9-17(14,15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate?
methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate has a molecular weight of 256.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 11161172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).