2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid

C8H9F8NO5S — CID 3564802

IUPAC2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid
SMILESNC(CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C8H9F8NO5S/c9-5(10)7(13,14)8(15,16)6(11,12)2-22-23(20,21)1-3(17)4(18)19/h3,5H,1-2,17H2,(H,18,19)
InChIKeyXVIIPDGBMOEOSL-UHFFFAOYSA-N
MW383.21 g/mol
LogP0.92
Rot. Bonds9

About 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid

2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid (PubChem CID 3564802) has the molecular formula C8H9F8NO5S and a molecular weight of 383.21 g/mol. Its IUPAC name is 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid
PubChem CID3564802
Molecular FormulaC8H9F8NO5S
Molecular Weight383.21 g/mol
Exact Mass383.01
IUPAC Name2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid
SMILESNC(CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C8H9F8NO5S/c9-5(10)7(13,14)8(15,16)6(11,12)2-22-23(20,21)1-3(17)4(18)19/h3,5H,1-2,17H2,(H,18,19)
InChIKeyXVIIPDGBMOEOSL-UHFFFAOYSA-N
XLogP0.92
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742
3-amino-4-(2,2,3,3,4,4,5,5-octafluoropentoxy)butanoic acid
CID 170872803
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5-octafluoropentyl 4-aminobenzenesulfonate
CID 15066304
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl methyl sulfate
CID 148576735
5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid
CID 87172929
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
CID 166810499
bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-aminobenzene-1,3-disulfonate
CID 15135272
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy(trifluoro)-lambda4-sulfane
CID 12653219
1,1,2,2,3,3,4,4-octafluoro-5-(1,2,2-trifluoroethenoxy)pentane
CID 10018385

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid (CID 3564802) is 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid is NC(CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid?
The InChIKey is XVIIPDGBMOEOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F8NO5S/c9-5(10)7(13,14)8(15,16)6(11,12)2-22-23(20,21)1-3(17)4(18)19/h3,5H,1-2,17H2,(H,18,19).
What are the key properties of 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid?
2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid has a molecular weight of 383.21 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2,3,3,4,4,5,5-octafluoropentoxysulfonyl)propanoic acid is sourced from PubChem (CID 3564802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).