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

C11H12Cl2O3S — CID 123108575

IUPAC4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid
SMILESO=C(O)CCCS(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O3S/c12-9-4-3-8(6-10(9)13)7-17(16)5-1-2-11(14)15/h3-4,6H,1-2,5,7H2,(H,14,15)
InChIKeyUWPAYPMAXZMKPV-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.11
Rot. Bonds6

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

4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid (PubChem CID 123108575) has the molecular formula C11H12Cl2O3S and a molecular weight of 295.19 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid
PubChem CID123108575
Molecular FormulaC11H12Cl2O3S
Molecular Weight295.19 g/mol
Exact Mass293.99
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid
SMILESO=C(O)CCCS(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O3S/c12-9-4-3-8(6-10(9)13)7-17(16)5-1-2-11(14)15/h3-4,6H,1-2,5,7H2,(H,14,15)
InChIKeyUWPAYPMAXZMKPV-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

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2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
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4-(2,6-dichlorophenyl)sulfinylbutanoic acid
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1,5-bis(3,4-dichlorophenyl)pentan-3-one
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid (CID 123108575) is 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid is O=C(O)CCCS(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid?
The InChIKey is UWPAYPMAXZMKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3S/c12-9-4-3-8(6-10(9)13)7-17(16)5-1-2-11(14)15/h3-4,6H,1-2,5,7H2,(H,14,15).
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid?
4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid has a molecular weight of 295.19 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 123108575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).