6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid

C13H17F2NO4S — CID 43455349

IUPAC6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H17F2NO4S/c14-13(15)21(19,20)11-7-4-3-6-10(11)16-9-5-1-2-8-12(17)18/h3-4,6-7,13,16H,1-2,5,8-9H2,(H,17,18)
InChIKeyOAGUBVMWPZTIMR-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.74
Rot. Bonds9

About 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid

6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid (PubChem CID 43455349) has the molecular formula C13H17F2NO4S and a molecular weight of 321.34 g/mol. Its IUPAC name is 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid
PubChem CID43455349
Molecular FormulaC13H17F2NO4S
Molecular Weight321.34 g/mol
Exact Mass321.08
IUPAC Name6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid
SMILESO=C(O)CCCCCNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H17F2NO4S/c14-13(15)21(19,20)11-7-4-3-6-10(11)16-9-5-1-2-8-12(17)18/h3-4,6-7,13,16H,1-2,5,8-9H2,(H,17,18)
InChIKeyOAGUBVMWPZTIMR-UHFFFAOYSA-N
XLogP2.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid?
The IUPAC name of 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid (CID 43455349) is 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid.
What is the SMILES notation for 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid?
The canonical SMILES for 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid is O=C(O)CCCCCNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid?
The InChIKey is OAGUBVMWPZTIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c14-13(15)21(19,20)11-7-4-3-6-10(11)16-9-5-1-2-8-12(17)18/h3-4,6-7,13,16H,1-2,5,8-9H2,(H,17,18).
What are the key properties of 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid?
6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethylsulfonyl)anilino]hexanoic acid is sourced from PubChem (CID 43455349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).