1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C24H19F17O4S2 — CID 22023871

IUPAC1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19OS.C8HF17O3S/c1-2-17-15-9-10-16(18-11-5-6-12-18)14-8-4-3-7-13(14)15;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h3-4,7-10H,2,5-6,11-12H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyPICCGMZHPYFHFO-UHFFFAOYSA-M
MW758.51 g/mol
LogP8.51
Rot. Bonds10

About 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 22023871) has the molecular formula C24H19F17O4S2 and a molecular weight of 758.51 g/mol. Its IUPAC name is 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID22023871
Molecular FormulaC24H19F17O4S2
Molecular Weight758.51 g/mol
Exact Mass758.05
IUPAC Name1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19OS.C8HF17O3S/c1-2-17-15-9-10-16(18-11-5-6-12-18)14-8-4-3-7-13(14)15;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h3-4,7-10H,2,5-6,11-12H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyPICCGMZHPYFHFO-UHFFFAOYSA-M
XLogP8.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.51
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 22023871) is 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is PICCGMZHPYFHFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19OS.C8HF17O3S/c1-2-17-15-9-10-16(18-11-5-6-12-18)14-8-4-3-7-13(14)15;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h3-4,7-10H,2,5-6,11-12H2,1H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 758.51 g/mol, XLogP of 8.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 22023871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).