[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H13F9N2O3S — CID 146653710

IUPAC[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ccc2ccc3cccnc3c2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H13F9N2O3S/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(38,39)40-19-12-10-14-4-1-2-6-17(14)20(19)18-11-9-16-8-7-15-5-3-13-36-21(15)22(16)37-18/h1-13H
InChIKeyRLRDSVDAMWSAAE-UHFFFAOYSA-N
MW604.45 g/mol
LogP7.74
Rot. Bonds6

About [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 146653710) has the molecular formula C26H13F9N2O3S and a molecular weight of 604.45 g/mol. Its IUPAC name is [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID146653710
Molecular FormulaC26H13F9N2O3S
Molecular Weight604.45 g/mol
Exact Mass604.05
IUPAC Name[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ccc2ccc3cccnc3c2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H13F9N2O3S/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(38,39)40-19-12-10-14-4-1-2-6-17(14)20(19)18-11-9-16-8-7-15-5-3-13-36-21(15)22(16)37-18/h1-13H
InChIKeyRLRDSVDAMWSAAE-UHFFFAOYSA-N
XLogP7.74
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.45
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 146653710) is [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1ccc2ccc3cccnc3c2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is RLRDSVDAMWSAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F9N2O3S/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(38,39)40-19-12-10-14-4-1-2-6-17(14)20(19)18-11-9-16-8-7-15-5-3-13-36-21(15)22(16)37-18/h1-13H.
What are the key properties of [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 604.45 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 146653710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).