2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid

C14H8F21NO4S — CID 22286930

IUPAC2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)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)C(F)(F)F
InChIInChI=1S/C14H8F21NO4S/c1-2-36(3-4(37)38)41(39,40)14(34,35)12(29,30)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)33/h2-3H2,1H3,(H,37,38)
InChIKeyJVFJQZWYIUNEHU-UHFFFAOYSA-N
MW685.25 g/mol
LogP5.96
Rot. Bonds13

About 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid (PubChem CID 22286930) has the molecular formula C14H8F21NO4S and a molecular weight of 685.25 g/mol. Its IUPAC name is 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid
PubChem CID22286930
Molecular FormulaC14H8F21NO4S
Molecular Weight685.25 g/mol
Exact Mass684.98
IUPAC Name2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)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)C(F)(F)F
InChIInChI=1S/C14H8F21NO4S/c1-2-36(3-4(37)38)41(39,40)14(34,35)12(29,30)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)33/h2-3H2,1H3,(H,37,38)
InChIKeyJVFJQZWYIUNEHU-UHFFFAOYSA-N
XLogP5.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.25
LogP ≤ 55.96
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(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid (CID 22286930) is 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)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)C(F)(F)F.
What is the InChIKey of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid?
The InChIKey is JVFJQZWYIUNEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F21NO4S/c1-2-36(3-4(37)38)41(39,40)14(34,35)12(29,30)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(31,32)33/h2-3H2,1H3,(H,37,38).
What are the key properties of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid?
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid has a molecular weight of 685.25 g/mol, XLogP of 5.96, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]acetic acid is sourced from PubChem (CID 22286930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).