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

C9H10F9NO4S — CID 86068660

IUPAC2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F9NO4S/c1-2-3-19(4-5(20)21)24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-4H2,1H3,(H,20,21)
InChIKeyYPKABBMKEJYQAM-UHFFFAOYSA-N
MW399.23 g/mol
LogP2.54
Rot. Bonds8

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

2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid (PubChem CID 86068660) has the molecular formula C9H10F9NO4S and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid
PubChem CID86068660
Molecular FormulaC9H10F9NO4S
Molecular Weight399.23 g/mol
Exact Mass399.02
IUPAC Name2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F9NO4S/c1-2-3-19(4-5(20)21)24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-4H2,1H3,(H,20,21)
InChIKeyYPKABBMKEJYQAM-UHFFFAOYSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.54
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-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid?
The IUPAC name of 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid (CID 86068660) is 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid is CCCN(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-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid?
The InChIKey is YPKABBMKEJYQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F9NO4S/c1-2-3-19(4-5(20)21)24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-4H2,1H3,(H,20,21).
What are the key properties of 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid?
2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid has a molecular weight of 399.23 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetic acid is sourced from PubChem (CID 86068660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).