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

C21H9F16NO3S — CID 74953602

IUPAC[[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(ON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H9F16NO3S/c22-15(23,16(24,25)19(30,31)32)14(10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13)38-41-42(39,40)21(36,37)18(28,29)17(26,27)20(33,34)35/h1-6,8H,7H2
InChIKeyXRTIFKPKKQPIOF-UHFFFAOYSA-N
MW659.34 g/mol
LogP7.57
Rot. Bonds8

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

[[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 74953602) has the molecular formula C21H9F16NO3S and a molecular weight of 659.34 g/mol. Its IUPAC name is [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID74953602
Molecular FormulaC21H9F16NO3S
Molecular Weight659.34 g/mol
Exact Mass659.00
IUPAC Name[[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(ON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H9F16NO3S/c22-15(23,16(24,25)19(30,31)32)14(10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13)38-41-42(39,40)21(36,37)18(28,29)17(26,27)20(33,34)35/h1-6,8H,7H2
InChIKeyXRTIFKPKKQPIOF-UHFFFAOYSA-N
XLogP7.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.34
LogP ≤ 57.57
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 [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 74953602) is [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(ON=C(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XRTIFKPKKQPIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F16NO3S/c22-15(23,16(24,25)19(30,31)32)14(10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13)38-41-42(39,40)21(36,37)18(28,29)17(26,27)20(33,34)35/h1-6,8H,7H2.
What are the key properties of [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 659.34 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(9H-fluoren-2-yl)-2,2,3,3,4,4,4-heptafluorobutylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 74953602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).