3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid

C11H14O4S — CID 60982858

IUPAC3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1ccc(CS(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-15-10-4-2-9(3-5-10)8-16(14)7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyYAKFNSREOCXLKA-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.42
Rot. Bonds6

About 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid

3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid (PubChem CID 60982858) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
PubChem CID60982858
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1ccc(CS(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-15-10-4-2-9(3-5-10)8-16(14)7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
InChIKeyYAKFNSREOCXLKA-UHFFFAOYSA-N
XLogP1.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

1-(ethylsulfinylmethyl)-4-methoxybenzene
CID 11074368
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 131858350
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
CID 66115946
bis[[(S)-(4-methoxyphenyl)methylsulfinyl]methoxy]-oxophosphanium
CID 175504393
4-[2-[4-(4-methoxyphenoxy)phenyl]ethylamino]-4-oxobutanoic acid
CID 20991677
4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 60710231
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid (CID 60982858) is 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid is COc1ccc(CS(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid?
The InChIKey is YAKFNSREOCXLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-15-10-4-2-9(3-5-10)8-16(14)7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13).
What are the key properties of 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid?
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 60982858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).