2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid

C10H6F15NO4S — CID 175522799

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F15NO4S/c11-4(12,2-31(29,30)26-1-3(27)28)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h26H,1-2H2,(H,27,28)
InChIKeyAVVNHSZSROTGKO-UHFFFAOYSA-N
MW521.20 g/mol
LogP3.36
Rot. Bonds10

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid (PubChem CID 175522799) has the molecular formula C10H6F15NO4S and a molecular weight of 521.20 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid
PubChem CID175522799
Molecular FormulaC10H6F15NO4S
Molecular Weight521.20 g/mol
Exact Mass520.98
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid
SMILESO=C(O)CNS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F15NO4S/c11-4(12,2-31(29,30)26-1-3(27)28)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h26H,1-2H2,(H,27,28)
InChIKeyAVVNHSZSROTGKO-UHFFFAOYSA-N
XLogP3.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.20
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Perfluorooctane sulfonamidoacetic acid
CID 10507011
(Perfluorobutyl) sulfonamido acetic acid
CID 10784527
2-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)acetic acid
CID 21267707
3-(2-(Perfluorohexyl)ethylsulfonylamino)propanoic acid
CID 163324817
FHxSAA
CID 139596791
Perfluoroheptane sulfonamido acetic acid
CID 139595852
N-[(Perfluorooctyl)sulfonyl]glycine potassium salt (1:1)
CID 138396487
Perfluorodecane sulfonamido acetic acid
CID 21267714
2-[Fluoro(perfluorooctylsulfonyl)amino]acetic acid
CID 91011461
N-[(Perfluoropropyl)sulfonyl]glycine
CID 163324088
Perfluorononane sulfonamido acetic acid
CID 163324089
Perfluoroundecane sulfonamido acetic acid
CID 163324090

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid (CID 175522799) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid is O=C(O)CNS(=O)(=O)CC(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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid?
The InChIKey is AVVNHSZSROTGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F15NO4S/c11-4(12,2-31(29,30)26-1-3(27)28)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h26H,1-2H2,(H,27,28).
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid has a molecular weight of 521.20 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctylsulfonylamino)acetic acid is sourced from PubChem (CID 175522799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).