4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid

C13H16O5S — CID 123123333

IUPAC4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid
SMILESCOC(=O)C(c1ccccc1)S(=O)CCCC(=O)O
InChIInChI=1S/C13H16O5S/c1-18-13(16)12(10-6-3-2-4-7-10)19(17)9-5-8-11(14)15/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15)
InChIKeyZMJKIKWBVYODNY-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.51
Rot. Bonds7

About 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid

4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid (PubChem CID 123123333) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid
PubChem CID123123333
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid
SMILESCOC(=O)C(c1ccccc1)S(=O)CCCC(=O)O
InChIInChI=1S/C13H16O5S/c1-18-13(16)12(10-6-3-2-4-7-10)19(17)9-5-8-11(14)15/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15)
InChIKeyZMJKIKWBVYODNY-UHFFFAOYSA-N
XLogP1.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-phenoxypropylsulfinyl)-2-phenylacetic acid
CID 123116273
3-[(2-methoxy-2-oxo-1-phenylethyl)sulfinylmethyl]benzoic acid
CID 123109865
methyl 6-[(S)-benzhydrylsulfinyl]hexanoate
CID 170567115
4-[(2-methoxy-1-phenylethyl)amino]butanoic acid
CID 103913559
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
CID 123123605
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
CID 123123329
6-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 62034774
7-[[(2R)-2-methoxy-2-phenylacetyl]amino]heptanoic acid
CID 120687217
2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid
CID 106677371

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid?
The IUPAC name of 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid (CID 123123333) is 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid.
What is the SMILES notation for 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid?
The canonical SMILES for 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid is COC(=O)C(c1ccccc1)S(=O)CCCC(=O)O.
What is the InChIKey of 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid?
The InChIKey is ZMJKIKWBVYODNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-18-13(16)12(10-6-3-2-4-7-10)19(17)9-5-8-11(14)15/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15).
What are the key properties of 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid?
4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid has a molecular weight of 284.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-2-oxo-1-phenylethyl)sulfinylbutanoic acid is sourced from PubChem (CID 123123333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).