2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid

C7H6F9NO4S — CID 22286935

IUPAC2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19)
InChIKeySKGBGOQHXBAKKO-UHFFFAOYSA-N
MW371.18 g/mol
LogP1.76
Rot. Bonds6

About 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid

2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid (PubChem CID 22286935) has the molecular formula C7H6F9NO4S and a molecular weight of 371.18 g/mol. Its IUPAC name is 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
PubChem CID22286935
Molecular FormulaC7H6F9NO4S
Molecular Weight371.18 g/mol
Exact Mass370.99
IUPAC Name2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19)
InChIKeySKGBGOQHXBAKKO-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid (CID 22286935) is 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid is CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
The InChIKey is SKGBGOQHXBAKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19).
What are the key properties of 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid?
2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid has a molecular weight of 371.18 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid is sourced from PubChem (CID 22286935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).