2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid

C14H8F13NO4S — CID 18362326

IUPAC2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
SMILESO=C(O)CN(c1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F13NO4S/c15-9(16,11(19,20)13(23,24)25)10(17,18)12(21,22)14(26,27)33(31,32)28(6-8(29)30)7-4-2-1-3-5-7/h1-5H,6H2,(H,29,30)
InChIKeyJOHLIYPJXLOREY-UHFFFAOYSA-N
MW533.26 g/mol
LogP4.60
Rot. Bonds9

About 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid

2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid (PubChem CID 18362326) has the molecular formula C14H8F13NO4S and a molecular weight of 533.26 g/mol. Its IUPAC name is 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
PubChem CID18362326
Molecular FormulaC14H8F13NO4S
Molecular Weight533.26 g/mol
Exact Mass533.00
IUPAC Name2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
SMILESO=C(O)CN(c1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8F13NO4S/c15-9(16,11(19,20)13(23,24)25)10(17,18)12(21,22)14(26,27)33(31,32)28(6-8(29)30)7-4-2-1-3-5-7/h1-5H,6H2,(H,29,30)
InChIKeyJOHLIYPJXLOREY-UHFFFAOYSA-N
XLogP4.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3,4,5,6-pentafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
CID 18362325
2-[carboxymethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid
CID 165363438
2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(1,1,2,2,2-pentafluoroethyl)amino]acetic acid
CID 18362320
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetic acid
CID 18362311
2-(N-[3,5-bis(trifluoromethyl)phenyl]sulfonylanilino)acetic acid
CID 1486690
[N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87902046
diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922780
2-(N-(2-chlorophenyl)sulfonylanilino)acetic acid
CID 1486714
2-(N-tert-butylsulfonyl-4-chloroanilino)acetic acid
CID 63687300
2-(N-(4-aminophenyl)sulfonylanilino)acetic acid
CID 14423402
(2,2-diphenylhydrazinyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159558431
2-[N-naphthalen-1-ylsulfonyl-3-(trifluoromethyl)anilino]acetic acid
CID 86061923

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid?
The IUPAC name of 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid (CID 18362326) is 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid is O=C(O)CN(c1ccccc1)S(=O)(=O)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-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid?
The InChIKey is JOHLIYPJXLOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F13NO4S/c15-9(16,11(19,20)13(23,24)25)10(17,18)12(21,22)14(26,27)33(31,32)28(6-8(29)30)7-4-2-1-3-5-7/h1-5H,6H2,(H,29,30).
What are the key properties of 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid?
2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid has a molecular weight of 533.26 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid is sourced from PubChem (CID 18362326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).