2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid

C13H17F2NO4S — CID 43470244

IUPAC2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid
SMILESCCCCC(Nc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-2-3-6-10(12(17)18)16-9-7-4-5-8-11(9)21(19,20)13(14)15/h4-5,7-8,10,13,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyDIGKZXVJYHANCB-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.74
Rot. Bonds8

About 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid

2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid (PubChem CID 43470244) has the molecular formula C13H17F2NO4S and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid
PubChem CID43470244
Molecular FormulaC13H17F2NO4S
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid
SMILESCCCCC(Nc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-2-3-6-10(12(17)18)16-9-7-4-5-8-11(9)21(19,20)13(14)15/h4-5,7-8,10,13,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyDIGKZXVJYHANCB-UHFFFAOYSA-N
XLogP2.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid?
The IUPAC name of 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid (CID 43470244) is 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid.
What is the SMILES notation for 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid?
The canonical SMILES for 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid is CCCCC(Nc1ccccc1S(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid?
The InChIKey is DIGKZXVJYHANCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-2-3-6-10(12(17)18)16-9-7-4-5-8-11(9)21(19,20)13(14)15/h4-5,7-8,10,13,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid?
2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfonyl)anilino]hexanoic acid is sourced from PubChem (CID 43470244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).