2-(4-chlorophenyl)sulfinylbutanoic acid

C10H11ClO3S — CID 61304522

IUPAC2-(4-chlorophenyl)sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO3S/c1-2-9(10(12)13)15(14)8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyAGRJBZDPBDCPTQ-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.31
Rot. Bonds4

About 2-(4-chlorophenyl)sulfinylbutanoic acid

2-(4-chlorophenyl)sulfinylbutanoic acid (PubChem CID 61304522) has the molecular formula C10H11ClO3S and a molecular weight of 246.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfinylbutanoic acid
PubChem CID61304522
Molecular FormulaC10H11ClO3S
Molecular Weight246.72 g/mol
Exact Mass246.01
IUPAC Name2-(4-chlorophenyl)sulfinylbutanoic acid
SMILESCCC(C(=O)O)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO3S/c1-2-9(10(12)13)15(14)8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChIKeyAGRJBZDPBDCPTQ-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)sulfinyl-3-methoxypropanoic acid
CID 103224926
2-(4-tert-butylphenyl)sulfinylbutanoic acid
CID 61302757
2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid
CID 61303324
2-(3,4-dichlorophenyl)sulfinylpentanoic acid
CID 83049975
3-(4-chlorophenyl)sulfinylbutan-1-ol
CID 11368279
2-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 105355502
3-(4-chlorophenyl)sulfinylpentan-1-amine
CID 81328499
2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid
CID 13092891
1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene
CID 102076645
4-amino-2-(4-fluorophenyl)sulfinylbutanoic acid
CID 64696083
ethyl 2-(4-fluorophenyl)sulfinylbutanoate
CID 64661886
3-amino-2-(benzenesulfinyl)propanoic acid
CID 64693814

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfinylbutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfinylbutanoic acid (CID 61304522) is 2-(4-chlorophenyl)sulfinylbutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfinylbutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfinylbutanoic acid is CCC(C(=O)O)S(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfinylbutanoic acid?
The InChIKey is AGRJBZDPBDCPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-2-9(10(12)13)15(14)8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13).
What are the key properties of 2-(4-chlorophenyl)sulfinylbutanoic acid?
2-(4-chlorophenyl)sulfinylbutanoic acid has a molecular weight of 246.72 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfinylbutanoic acid is sourced from PubChem (CID 61304522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).