2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid

C13H8F19NO4S — CID 100988824

IUPAC2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F19NO4S/c1-2-33(3-4(34)35)38(36,37)13(31,32)11(26,27)9(22,23)7(18,19)5(14,15)6(16,17)8(20,21)10(24,25)12(28,29)30/h2-3H2,1H3,(H,34,35)
InChIKeyPEORYHIJPVLYKF-UHFFFAOYSA-N
MW635.24 g/mol
LogP5.32
Rot. Bonds12

About 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid (PubChem CID 100988824) has the molecular formula C13H8F19NO4S and a molecular weight of 635.24 g/mol. Its IUPAC name is 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid
PubChem CID100988824
Molecular FormulaC13H8F19NO4S
Molecular Weight635.24 g/mol
Exact Mass634.99
IUPAC Name2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8F19NO4S/c1-2-33(3-4(34)35)38(36,37)13(31,32)11(26,27)9(22,23)7(18,19)5(14,15)6(16,17)8(20,21)10(24,25)12(28,29)30/h2-3H2,1H3,(H,34,35)
InChIKeyPEORYHIJPVLYKF-UHFFFAOYSA-N
XLogP5.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.24
LogP ≤ 55.32
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-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid (CID 100988824) is 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid is CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid?
The InChIKey is PEORYHIJPVLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F19NO4S/c1-2-33(3-4(34)35)38(36,37)13(31,32)11(26,27)9(22,23)7(18,19)5(14,15)6(16,17)8(20,21)10(24,25)12(28,29)30/h2-3H2,1H3,(H,34,35).
What are the key properties of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid?
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid has a molecular weight of 635.24 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonyl)amino]acetic acid is sourced from PubChem (CID 100988824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).