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

C14H3F18NO4S — CID 18362325

IUPAC2-[2,3,4,5,6-pentafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
SMILESO=C(O)CN(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H3F18NO4S/c15-3-4(16)6(18)8(7(19)5(3)17)33(1-2(34)35)38(36,37)14(31,32)12(26,27)10(22,23)9(20,21)11(24,25)13(28,29)30/h1H2,(H,34,35)
InChIKeyQNFHKISBPPNUGT-UHFFFAOYSA-N
MW623.21 g/mol
LogP5.30
Rot. Bonds9

About 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

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 (PubChem CID 18362325) has the molecular formula C14H3F18NO4S and a molecular weight of 623.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2,3,4,5,6-pentafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
PubChem CID18362325
Molecular FormulaC14H3F18NO4S
Molecular Weight623.21 g/mol
Exact Mass622.95
IUPAC Name2-[2,3,4,5,6-pentafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
SMILESO=C(O)CN(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H3F18NO4S/c15-3-4(16)6(18)8(7(19)5(3)17)33(1-2(34)35)38(36,37)14(31,32)12(26,27)10(22,23)9(20,21)11(24,25)13(28,29)30/h1H2,(H,34,35)
InChIKeyQNFHKISBPPNUGT-UHFFFAOYSA-N
XLogP5.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.21
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid
CID 18362326
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
carboxymethyl-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl]-dimethylazanium
CID 163324272
potassium 2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl(methyl)amino]acetate
CID 162396498
potassium 2-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]acetate
CID 162396476
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 163324006
chromium(3+);tris(2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate)
CID 22642335
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
3-[3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 165364585
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonylamino)acetic acid
CID 139595852

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CN(c1c(F)c(F)c(F)c(F)c1F)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-[2,3,4,5,6-pentafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)anilino]acetic acid?
The InChIKey is QNFHKISBPPNUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3F18NO4S/c15-3-4(16)6(18)8(7(19)5(3)17)33(1-2(34)35)38(36,37)14(31,32)12(26,27)10(22,23)9(20,21)11(24,25)13(28,29)30/h1H2,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 623.21 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18362325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).