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

C7H13F2NO4S — CID 43468055

IUPAC2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-7(2,3)4(5(11)12)10-15(13,14)6(8)9/h4,6,10H,1-3H3,(H,11,12)
InChIKeyKAJLXCJTAIHPMS-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.63
Rot. Bonds4

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

2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid (PubChem CID 43468055) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid
PubChem CID43468055
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C7H13F2NO4S/c1-7(2,3)4(5(11)12)10-15(13,14)6(8)9/h4,6,10H,1-3H3,(H,11,12)
InChIKeyKAJLXCJTAIHPMS-UHFFFAOYSA-N
XLogP0.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid (CID 43468055) is 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)C(NS(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is KAJLXCJTAIHPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-7(2,3)4(5(11)12)10-15(13,14)6(8)9/h4,6,10H,1-3H3,(H,11,12).
What are the key properties of 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid?
2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 245.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43468055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).