2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid

C11H14O4S — CID 60982599

IUPAC2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1ccc(CS(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-8(11(12)13)16(14)7-9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyJSSKVLBXVOTSTL-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.42
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid

2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid (PubChem CID 60982599) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
PubChem CID60982599
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1ccc(CS(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-8(11(12)13)16(14)7-9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyJSSKVLBXVOTSTL-UHFFFAOYSA-N
XLogP1.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
CID 123103873
2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 54970697
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 131858350
2-[(4-nitrophenyl)methylsulfinyl]propanoic acid
CID 60983503
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
CID 66115946
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid (CID 60982599) is 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid is COc1ccc(CS(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid?
The InChIKey is JSSKVLBXVOTSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8(11(12)13)16(14)7-9-3-5-10(15-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid?
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 60982599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).