2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid

C11H12F2O3S — CID 61302958

IUPAC2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O3S/c1-6(2)10(11(14)15)17(16)7-3-4-8(12)9(13)5-7/h3-6,10H,1-2H3,(H,14,15)
InChIKeyLNXALBJFNQUUEP-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.18
Rot. Bonds4

About 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid

2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid (PubChem CID 61302958) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid
PubChem CID61302958
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H12F2O3S/c1-6(2)10(11(14)15)17(16)7-3-4-8(12)9(13)5-7/h3-6,10H,1-2H3,(H,14,15)
InChIKeyLNXALBJFNQUUEP-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)sulfinyl-3-methylbutanoic acid
CID 61303324
2-(benzenesulfinyl)-3-methylbutanoic acid
CID 61304717
2-(4-chlorophenyl)sulfinyl-1-(3,4-difluorophenyl)propan-1-one
CID 64637415
5-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-fluorobenzoic acid
CID 113371889
3-(3,4-difluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114896864
2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
CID 107885678
1-(3,4-difluorophenyl)sulfinylpentan-2-one
CID 64638301
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
2-(2-chlorophenyl)sulfinyl-3-methylbutanoic acid
CID 61303125
2,2-bis(3,4-difluorophenyl)acetic acid
CID 20677452
2-(4-amino-3-fluorophenyl)sulfinyl-N-pentylpropanamide
CID 81190422
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid?
The IUPAC name of 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid (CID 61302958) is 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid?
The InChIKey is LNXALBJFNQUUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-6(2)10(11(14)15)17(16)7-3-4-8(12)9(13)5-7/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid?
2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid has a molecular weight of 262.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfinyl-3-methylbutanoic acid is sourced from PubChem (CID 61302958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).