Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)

C22H23F9O4S2 — CID 21863809

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOC1=CC=C(C2=CC=CC=C21)[S+]3CCCC3.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
InChIInChI=1S/C18H23OS.C4HF9O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5,8-11H,2-3,6-7,12-14H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyWNDABSCBNOUSTE-UHFFFAOYSA-M
MW586.50 g/mol
LogP—
Rot. Bonds7

About Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)

Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1) (PubChem CID 21863809) has the molecular formula C22H23F9O4S2 and a molecular weight of 586.50 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound NameThiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
PubChem CID21863809
Molecular FormulaC22H23F9O4S2
Molecular Weight586.50 g/mol
Exact Mass586.09
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOC1=CC=C(C2=CC=CC=C21)[S+]3CCCC3.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
InChIInChI=1S/C18H23OS.C4HF9O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5,8-11H,2-3,6-7,12-14H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyWNDABSCBNOUSTE-UHFFFAOYSA-M
XLogP—
TPSA75.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity661

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)?
The IUPAC name of Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1) (CID 21863809) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)?
The canonical SMILES for Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1) is CCCCOC1=CC=C(C2=CC=CC=C21)[S+]3CCCC3.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F.
What is the InChIKey of Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)?
The InChIKey is WNDABSCBNOUSTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C4HF9O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5,8-11H,2-3,6-7,12-14H2,1H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)?
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1) has a molecular weight of 586.50 g/mol, XLogP of not available, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1) is sourced from PubChem (CID 21863809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).