7-(difluoromethylsulfonylamino)heptanoic acid

C8H15F2NO4S — CID 28606883

IUPAC7-(difluoromethylsulfonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)C(F)F
InChIInChI=1S/C8H15F2NO4S/c9-8(10)16(14,15)11-6-4-2-1-3-5-7(12)13/h8,11H,1-6H2,(H,12,13)
InChIKeyRHBGVPWYZQHPAE-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.16
Rot. Bonds9

About 7-(difluoromethylsulfonylamino)heptanoic acid

7-(difluoromethylsulfonylamino)heptanoic acid (PubChem CID 28606883) has the molecular formula C8H15F2NO4S and a molecular weight of 259.27 g/mol. Its IUPAC name is 7-(difluoromethylsulfonylamino)heptanoic acid.

Molecular Properties

Compound Name7-(difluoromethylsulfonylamino)heptanoic acid
PubChem CID28606883
Molecular FormulaC8H15F2NO4S
Molecular Weight259.27 g/mol
Exact Mass259.07
IUPAC Name7-(difluoromethylsulfonylamino)heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)C(F)F
InChIInChI=1S/C8H15F2NO4S/c9-8(10)16(14,15)11-6-4-2-1-3-5-7(12)13/h8,11H,1-6H2,(H,12,13)
InChIKeyRHBGVPWYZQHPAE-UHFFFAOYSA-N
XLogP1.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-(difluoromethylsulfonylamino)heptanoic acid?
The IUPAC name of 7-(difluoromethylsulfonylamino)heptanoic acid (CID 28606883) is 7-(difluoromethylsulfonylamino)heptanoic acid.
What is the SMILES notation for 7-(difluoromethylsulfonylamino)heptanoic acid?
The canonical SMILES for 7-(difluoromethylsulfonylamino)heptanoic acid is O=C(O)CCCCCCNS(=O)(=O)C(F)F.
What is the InChIKey of 7-(difluoromethylsulfonylamino)heptanoic acid?
The InChIKey is RHBGVPWYZQHPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO4S/c9-8(10)16(14,15)11-6-4-2-1-3-5-7(12)13/h8,11H,1-6H2,(H,12,13).
What are the key properties of 7-(difluoromethylsulfonylamino)heptanoic acid?
7-(difluoromethylsulfonylamino)heptanoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethylsulfonylamino)heptanoic acid is sourced from PubChem (CID 28606883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).