methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate

C13H18O4S — CID 79620325

IUPACmethyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)c1ccccc1OC
InChIInChI=1S/C13H18O4S/c1-13(2,12(14)17-4)9-18(15)11-8-6-5-7-10(11)16-3/h5-8H,9H2,1-4H3
InChIKeyBFSFPBZFJSKICF-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.00
Rot. Bonds5

About methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate

methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate (PubChem CID 79620325) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate
PubChem CID79620325
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Namemethyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CS(=O)c1ccccc1OC
InChIInChI=1S/C13H18O4S/c1-13(2,12(14)17-4)9-18(15)11-8-6-5-7-10(11)16-3/h5-8H,9H2,1-4H3
InChIKeyBFSFPBZFJSKICF-UHFFFAOYSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-bromophenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620621
tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
CID 138538379
methyl 3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620486
methyl 3-(2-aminophenoxy)-2,2-dimethylpropanoate
CID 79622163
5-(2-methoxyphenyl)sulfinylpentanoic acid
CID 61290365
2-(2-methoxyphenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64635705
2-[(2-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 61290747
2-methoxybenzenesulfinic acid;zinc
CID 175016195
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
5-(2-methoxyphenyl)sulfinyl-2,2-dimethylpentan-1-amine
CID 81329091
methyl 2,2-dimethyl-3-(2-phenylphenoxy)propanoate
CID 79620429
N-[2-(2-methoxyphenyl)sulfinylethyl]propan-2-amine
CID 64659998

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate (CID 79620325) is methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CS(=O)c1ccccc1OC.
What is the InChIKey of methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate?
The InChIKey is BFSFPBZFJSKICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2,12(14)17-4)9-18(15)11-8-6-5-7-10(11)16-3/h5-8H,9H2,1-4H3.
What are the key properties of methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate?
methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate has a molecular weight of 270.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate is sourced from PubChem (CID 79620325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).