tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate

C13H18O4S — CID 138538379

IUPACtert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
SMILESCOc1ccccc1[S@@](=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H18O4S/c1-13(2,3)17-12(14)9-18(15)11-8-6-5-7-10(11)16-4/h5-8H,9H2,1-4H3/t18-/m0/s1
InChIKeyZYQALOSXHKEMIJ-SFHVURJKSA-N
MW270.35 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate

tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate (PubChem CID 138538379) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
PubChem CID138538379
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nametert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
SMILESCOc1ccccc1[S@@](=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H18O4S/c1-13(2,3)17-12(14)9-18(15)11-8-6-5-7-10(11)16-4/h5-8H,9H2,1-4H3/t18-/m0/s1
InChIKeyZYQALOSXHKEMIJ-SFHVURJKSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-chlorophenyl)sulfinylacetate
CID 154977999
methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620325
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CID 64635704
2-(2-methoxyphenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64635705
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
N-(4-aminophenyl)-2-(2-methoxyphenyl)sulfinylacetamide
CID 61289994
tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
CID 125467754
1-(5-ethylthiophen-2-yl)-2-(2-methoxyphenyl)sulfinylethanone
CID 64636460
tert-butyl 2-(4-bromophenyl)sulfinylacetate
CID 142845757
5-(2-methoxyphenyl)sulfinylpentanoic acid
CID 61290365
tert-butyl 3-(2-methylphenyl)sulfinylpropanoate
CID 116662500
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate?
The IUPAC name of tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate (CID 138538379) is tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate.
What is the SMILES notation for tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate?
The canonical SMILES for tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate is COc1ccccc1[S@@](=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate?
The InChIKey is ZYQALOSXHKEMIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C13H18O4S/c1-13(2,3)17-12(14)9-18(15)11-8-6-5-7-10(11)16-4/h5-8H,9H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate?
tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate has a molecular weight of 270.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate is sourced from PubChem (CID 138538379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).