2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid

C16H17F17N2O4S — CID 19360943

IUPAC2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid
SMILESCCCCCCN(CC(=O)O)NS(=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)F
InChIInChI=1S/C16H17F17N2O4S/c1-2-3-4-5-6-35(7-8(36)37)34-40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,2-7H2,1H3,(H,36,37)
InChIKeyDVNOFPHJOJOABN-UHFFFAOYSA-N
MW656.35 g/mol
LogP5.75
Rot. Bonds16

About 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid

2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid (PubChem CID 19360943) has the molecular formula C16H17F17N2O4S and a molecular weight of 656.35 g/mol. Its IUPAC name is 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid
PubChem CID19360943
Molecular FormulaC16H17F17N2O4S
Molecular Weight656.35 g/mol
Exact Mass656.06
IUPAC Name2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid
SMILESCCCCCCN(CC(=O)O)NS(=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)F
InChIInChI=1S/C16H17F17N2O4S/c1-2-3-4-5-6-35(7-8(36)37)34-40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,2-7H2,1H3,(H,36,37)
InChIKeyDVNOFPHJOJOABN-UHFFFAOYSA-N
XLogP5.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.35
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081
N-[2-(ethylamino)ethyl]-N'-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)acetohydrazide
CID 87827389
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl]-dimethylazanium
CID 163324272
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid
CID 139595852
2-[octacosyl-(pentylamino)amino]acetic acid
CID 174923195
2-[ethylsulfonyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)amino]acetic acid
CID 88713561
[decyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102566
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N,N-dihexylnonanamide
CID 2748490
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N,N-di(nonyl)nonanamide
CID 3387075
2-[hexyl(methyl)amino]acetic acid
CID 10197909
2-[octyl(sulfo)amino]acetic acid
CID 88730489
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluoro-N-propyltridecane-1-sulfonamide
CID 165364439

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid?
The IUPAC name of 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid (CID 19360943) is 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid.
What is the SMILES notation for 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid?
The canonical SMILES for 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid is CCCCCCN(CC(=O)O)NS(=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)F.
What is the InChIKey of 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid?
The InChIKey is DVNOFPHJOJOABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F17N2O4S/c1-2-3-4-5-6-35(7-8(36)37)34-40(38,39)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h34H,2-7H2,1H3,(H,36,37).
What are the key properties of 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid?
2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid has a molecular weight of 656.35 g/mol, XLogP of 5.75, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-hexylamino]acetic acid is sourced from PubChem (CID 19360943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).