3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid

C11H12Cl2O3S — CID 66112809

IUPAC3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O3S/c1-7(4-11(14)15)17(16)6-8-2-3-9(12)5-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyCWMSVVBHIWRCJJ-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.11
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid

3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid (PubChem CID 66112809) has the molecular formula C11H12Cl2O3S and a molecular weight of 295.19 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
PubChem CID66112809
Molecular FormulaC11H12Cl2O3S
Molecular Weight295.19 g/mol
Exact Mass293.99
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H12Cl2O3S/c1-7(4-11(14)15)17(16)6-8-2-3-9(12)5-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeyCWMSVVBHIWRCJJ-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 105355502
2-[(2,4-dichlorophenyl)methylsulfinyl]acetic acid
CID 60982109
3-[(5-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 66116178
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
5-(2,4-dichlorophenyl)-5-hydroxy-3-methylpentanoic acid
CID 62942590
2-[4-[(2,4-dichlorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64929177
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid
CID 82093437
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid
CID 69183695
3-(4-chloro-2-methylphenyl)pentanedioic acid
CID 66759290
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid (CID 66112809) is 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid is CC(CC(=O)O)S(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The InChIKey is CWMSVVBHIWRCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3S/c1-7(4-11(14)15)17(16)6-8-2-3-9(12)5-10(8)13/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid?
3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid has a molecular weight of 295.19 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 66112809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).