[(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

C21H12F13NO3S — CID 135209695

IUPAC[(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O/N=C(\c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F13NO3S/c1-16(22,23)18(26,27)21(33,34)39(36,37)38-35-15(17(24,25)19(28,29)20(30,31)32)11-6-7-14-12(9-11)8-10-4-2-3-5-13(10)14/h2-7,9H,8H2,1H3/b35-15+
InChIKeyVEBAOABQTKZJMQ-PTEHHBOZSA-N
MW605.37 g/mol
LogP7.02
Rot. Bonds8

About [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

[(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (PubChem CID 135209695) has the molecular formula C21H12F13NO3S and a molecular weight of 605.37 g/mol. Its IUPAC name is [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
PubChem CID135209695
Molecular FormulaC21H12F13NO3S
Molecular Weight605.37 g/mol
Exact Mass605.03
IUPAC Name[(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O/N=C(\c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F13NO3S/c1-16(22,23)18(26,27)21(33,34)39(36,37)38-35-15(17(24,25)19(28,29)20(30,31)32)11-6-7-14-12(9-11)8-10-4-2-3-5-13(10)14/h2-7,9H,8H2,1H3/b35-15+
InChIKeyVEBAOABQTKZJMQ-PTEHHBOZSA-N
XLogP7.02
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.37
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The IUPAC name of [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (CID 135209695) is [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.
What is the SMILES notation for [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The canonical SMILES for [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O/N=C(\c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The InChIKey is VEBAOABQTKZJMQ-PTEHHBOZSA-N. The full InChI is InChI=1S/C21H12F13NO3S/c1-16(22,23)18(26,27)21(33,34)39(36,37)38-35-15(17(24,25)19(28,29)20(30,31)32)11-6-7-14-12(9-11)8-10-4-2-3-5-13(10)14/h2-7,9H,8H2,1H3/b35-15+.
What are the key properties of [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
[(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate has a molecular weight of 605.37 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 135209695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).