2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid

C12H14F2O4S — CID 105354520

IUPAC2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C12H14F2O4S/c1-7(2)11(12(15)16)19(17,18)6-8-5-9(13)3-4-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyGRFKHIHZTMWBPZ-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.99
Rot. Bonds5

About 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid

2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid (PubChem CID 105354520) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid
PubChem CID105354520
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Name2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C12H14F2O4S/c1-7(2)11(12(15)16)19(17,18)6-8-5-9(13)3-4-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyGRFKHIHZTMWBPZ-UHFFFAOYSA-N
XLogP1.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 103046661
1-[(2,5-difluorophenyl)methylsulfonyl]propan-2-ol
CID 167861817
1-[(2,5-difluorophenyl)methylsulfonyl]propan-2-amine
CID 81189091
(2,5-difluorophenyl)methanesulfonyl fluoride
CID 138392013
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354511
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354779
2-[2-(3-fluoroanilino)-2-oxoethyl]sulfonyl-3-methylbutanoic acid
CID 105354601
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
4-[(2,5-difluorophenyl)methylsulfonyl]benzoic acid
CID 60972281
3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256098
2-(2,5-difluorophenyl)acetamide
CID 21245498

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid (CID 105354520) is 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)Cc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid?
The InChIKey is GRFKHIHZTMWBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-7(2)11(12(15)16)19(17,18)6-8-5-9(13)3-4-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid?
2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid has a molecular weight of 292.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).