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

C19H11F12NO3S — CID 89102265

IUPAC[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(ONC(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H11F12NO3S/c20-15(21,22)14(10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13)32-35-36(33,34)19(30,31)17(25,26)16(23,24)18(27,28)29/h1-6,8,14,32H,7H2
InChIKeyYYBODPFTFIWJLS-UHFFFAOYSA-N
MW561.34 g/mol
LogP6.14
Rot. Bonds7

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

[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 89102265) has the molecular formula C19H11F12NO3S and a molecular weight of 561.34 g/mol. Its IUPAC name is [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID89102265
Molecular FormulaC19H11F12NO3S
Molecular Weight561.34 g/mol
Exact Mass561.03
IUPAC Name[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(ONC(c1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H11F12NO3S/c20-15(21,22)14(10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13)32-35-36(33,34)19(30,31)17(25,26)16(23,24)18(27,28)29/h1-6,8,14,32H,7H2
InChIKeyYYBODPFTFIWJLS-UHFFFAOYSA-N
XLogP6.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.34
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 89102265) is [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(ONC(c1ccc2c(c1)Cc1ccccc1-2)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)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is YYBODPFTFIWJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F12NO3S/c20-15(21,22)14(10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13)32-35-36(33,34)19(30,31)17(25,26)16(23,24)18(27,28)29/h1-6,8,14,32H,7H2.
What are the key properties of [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 561.34 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethyl]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 89102265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).