[6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C23H14F9NO3S — CID 142487963

IUPAC[6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2cc(C3CC=Cc4cccnc43)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H14F9NO3S/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18/h1-4,6-12,18H,5H2
InChIKeyLMCASLCHTYBWAQ-UHFFFAOYSA-N
MW555.42 g/mol
LogP6.92
Rot. Bonds6

About [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142487963) has the molecular formula C23H14F9NO3S and a molecular weight of 555.42 g/mol. Its IUPAC name is [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID142487963
Molecular FormulaC23H14F9NO3S
Molecular Weight555.42 g/mol
Exact Mass555.06
IUPAC Name[6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1ccc2cc(C3CC=Cc4cccnc43)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H14F9NO3S/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18/h1-4,6-12,18H,5H2
InChIKeyLMCASLCHTYBWAQ-UHFFFAOYSA-N
XLogP6.92
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.42
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Pyridin-3-ylnaphthalen-2-ol
CID 11514074
8-Fluoro-7-pyridin-3-ylnaphthalen-2-ol
CID 71817945
6-(3-Pyridin-4-ylphenyl)naphthalen-2-ol
CID 24936181
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-3-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094869
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-4-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094870
3-[(E)-N-hydroxy-C-[(E)-2-pyridin-2-ylethenyl]carbonimidoyl]naphthalen-2-ol
CID 136094875
[1-[4-(Diethylamino)pyridin-3-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 10812245
6-(4-Fluorophenyl)-1-pyridin-3-ylnaphthalen-2-ol
CID 44446304
6-(3-Pyridin-3-ylphenyl)naphthalen-2-ol
CID 44446314
1-[(4-Hydroxyphenyl)-pyridin-2-ylmethyl]naphthalen-2-ol
CID 162646914
[3,5-Ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
CID 11258937
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942

Frequently Asked Questions

What is the IUPAC name of [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142487963) is [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc2cc(C3CC=Cc4cccnc43)ccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LMCASLCHTYBWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F9NO3S/c24-20(25,22(28,29)30)21(26,27)23(31,32)37(34,35)36-17-9-8-14-11-16(7-6-15(14)12-17)18-5-1-3-13-4-2-10-33-19(13)18/h1-4,6-12,18H,5H2.
What are the key properties of [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 555.42 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7,8-dihydroquinolin-8-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142487963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).