2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid

C14H20O4S — CID 123103957

IUPAC2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid
SMILESCC(C)c1ccc(OCCS(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C14H20O4S/c1-10(2)12-4-6-13(7-5-12)18-8-9-19(17)11(3)14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
InChIKeyPERXUKBNVSDXNK-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.41
Rot. Bonds7

About 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid

2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid (PubChem CID 123103957) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid
PubChem CID123103957
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid
SMILESCC(C)c1ccc(OCCS(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C14H20O4S/c1-10(2)12-4-6-13(7-5-12)18-8-9-19(17)11(3)14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16)
InChIKeyPERXUKBNVSDXNK-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
CID 123103873
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-(methylamino)-4-(4-propan-2-ylphenoxy)butanoic acid
CID 63038968
2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119208995
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
3-methoxy-2-(4-propan-2-ylphenoxy)propanoic acid
CID 103223931
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
N-methyl-3-(4-propan-2-ylphenoxy)propanehydrazide
CID 116820440
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 103801838
2-hydroxy-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 94687173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid?
The IUPAC name of 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid (CID 123103957) is 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid?
The canonical SMILES for 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid is CC(C)c1ccc(OCCS(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid?
The InChIKey is PERXUKBNVSDXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-10(2)12-4-6-13(7-5-12)18-8-9-19(17)11(3)14(15)16/h4-7,10-11H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid?
2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-ylphenoxy)ethylsulfinyl]propanoic acid is sourced from PubChem (CID 123103957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).