2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid

C11H13ClO3S — CID 61303324

IUPAC2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3S/c1-7(2)10(11(13)14)16(15)9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
InChIKeyNJJJLUNZHJKKPS-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.56
Rot. Bonds4

About 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid

2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid (PubChem CID 61303324) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid
PubChem CID61303324
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3S/c1-7(2)10(11(13)14)16(15)9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
InChIKeyNJJJLUNZHJKKPS-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzenesulfinyl)-3-methylbutanoic acid
CID 61304717
2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid
CID 61302958
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
1-chloro-4-[(1S)-1-chloroethyl]sulfinylbenzene
CID 102076645
2-(2-chlorophenyl)sulfinyl-3-methylbutanoic acid
CID 61303125
2-(4-chlorophenyl)sulfinyl-3-methoxypropanoic acid
CID 103224926
3-(4-chlorophenyl)sulfinylbutan-1-ol
CID 11368279
2-(4-chlorophenyl)sulfinyl-1-(3,4-difluorophenyl)propan-1-one
CID 64637415
2-(benzenesulfinyl)-1-(2,4-dichlorophenyl)propan-1-one
CID 64637609
(2R)-2-(benzenesulfinyl)propanoic acid
CID 100915860
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-chlorophenyl)sulfinyl-2,2-difluoroacetic acid
CID 81216936

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid (CID 61303324) is 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid?
The InChIKey is NJJJLUNZHJKKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-7(2)10(11(13)14)16(15)9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid?
2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid has a molecular weight of 260.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid is sourced from PubChem (CID 61303324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).