2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid

C9H15F3O4S — CID 87112801

IUPAC2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
SMILESCC(C)(CS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O4S/c1-8(2,7(13)14)6-17(15,16)5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14)
InChIKeyMTSPVVXYAWORCV-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.85
Rot. Bonds6

About 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid

2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid (PubChem CID 87112801) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
PubChem CID87112801
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Name2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
SMILESCC(C)(CS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O4S/c1-8(2,7(13)14)6-17(15,16)5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14)
InChIKeyMTSPVVXYAWORCV-UHFFFAOYSA-N
XLogP1.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
CID 116536109
2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 90810878
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319
2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
CID 87112831
1,1,1-trifluoro-4-methylsulfonylbutane
CID 89466029
4-(3-chloropropylsulfonyl)-1,1,1-trifluorobutane
CID 88547149
3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067949
1-(2,2,2-trifluoroethylsulfonyl)butane
CID 13096090
2-methyl-7-(3,3,3-trifluoropropylsulfonyl)heptan-2-ol
CID 160780783
3-(2,2-difluoropropylsulfonyl)propanoic acid
CID 84681633
4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
CID 83068023

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid (CID 87112801) is 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid is CC(C)(CS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
The InChIKey is MTSPVVXYAWORCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-8(2,7(13)14)6-17(15,16)5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid?
2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid has a molecular weight of 276.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid is sourced from PubChem (CID 87112801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).