2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid

C9H17FO4S — CID 87341156

IUPAC2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-9(2,3)7(8(11)12)15(13,14)6-4-5-10/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyXZXNIFZKJHVPLJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.26
Rot. Bonds5

About 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid

2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid (PubChem CID 87341156) has the molecular formula C9H17FO4S and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid
PubChem CID87341156
Molecular FormulaC9H17FO4S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Name2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-9(2,3)7(8(11)12)15(13,14)6-4-5-10/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyXZXNIFZKJHVPLJ-UHFFFAOYSA-N
XLogP1.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methanesulfonyl-2,2-dimethylbutanoic acid
CID 62740238
(2S)-3,3-dimethyl-2-(trifluoromethylsulfonyl)butanoic acid
CID 21341070
2,2-Dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 87112801
2-Methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid
CID 87315899
2-(3-Fluoropropylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340027
2-(5-Fluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340061
2-(3,3-Difluoropropylsulfonyl)-3,3-dimethylbutanoic acid
CID 87340192
2-(3-Fluoropropylsulfonyl)-3-methylbutanoic acid
CID 87340278
2-(3-Fluoropropylsulfonyl)butanoic acid
CID 87340525
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfinyl)butanoic acid
CID 87340596
2-(3,3-Difluoropropylsulfinyl)-3,3-dimethylbutanoic acid
CID 87341143
3-Methyl-2-(3,3,3-trifluoropropylsulfonyl)butanoic acid
CID 87341195

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid (CID 87341156) is 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)S(=O)(=O)CCCF.
What is the InChIKey of 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid?
The InChIKey is XZXNIFZKJHVPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4S/c1-9(2,3)7(8(11)12)15(13,14)6-4-5-10/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid?
2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfonyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87341156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).