[diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C18H16F9NO5S2 — CID 87602814

IUPAC[diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCS(CC)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H16F9NO5S2/c1-3-34(4-2,14-10-9-13(28(29)30)11-7-5-6-8-12(11)14)33-35(31,32)18(26,27)16(21,22)15(19,20)17(23,24)25/h5-10H,3-4H2,1-2H3
InChIKeyJQNYSJZXLLDWFQ-UHFFFAOYSA-N
MW561.44 g/mol
LogP6.64
Rot. Bonds9

About [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87602814) has the molecular formula C18H16F9NO5S2 and a molecular weight of 561.44 g/mol. Its IUPAC name is [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87602814
Molecular FormulaC18H16F9NO5S2
Molecular Weight561.44 g/mol
Exact Mass561.03
IUPAC Name[diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCS(CC)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H16F9NO5S2/c1-3-34(4-2,14-10-9-13(28(29)30)11-7-5-6-8-12(11)14)33-35(31,32)18(26,27)16(21,22)15(19,20)17(23,24)25/h5-10H,3-4H2,1-2H3
InChIKeyJQNYSJZXLLDWFQ-UHFFFAOYSA-N
XLogP6.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.44
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87602814) is [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCS(CC)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is JQNYSJZXLLDWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F9NO5S2/c1-3-34(4-2,14-10-9-13(28(29)30)11-7-5-6-8-12(11)14)33-35(31,32)18(26,27)16(21,22)15(19,20)17(23,24)25/h5-10H,3-4H2,1-2H3.
What are the key properties of [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 561.44 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87602814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).