3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate

C19H23F3O4S2 — CID 23102978

IUPAC3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCCCCOc1ccc2ccccc2c1C1CC[SH+]C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22OS.CHF3O3S/c1-2-3-11-19-17-9-8-14-6-4-5-7-16(14)18(17)15-10-12-20-13-15;2-1(3,4)8(5,6)7/h4-9,15H,2-3,10-13H2,1H3;(H,5,6,7)
InChIKeyZFARVVOFSKTNDG-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.37
Rot. Bonds5

About 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate

3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 23102978) has the molecular formula C19H23F3O4S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
PubChem CID23102978
Molecular FormulaC19H23F3O4S2
Molecular Weight436.52 g/mol
Exact Mass436.10
IUPAC Name3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCCCCOc1ccc2ccccc2c1C1CC[SH+]C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22OS.CHF3O3S/c1-2-3-11-19-17-9-8-14-6-4-5-7-16(14)18(17)15-10-12-20-13-15;2-1(3,4)8(5,6)7/h4-9,15H,2-3,10-13H2,1H3;(H,5,6,7)
InChIKeyZFARVVOFSKTNDG-UHFFFAOYSA-N
XLogP4.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-(1-butoxynaphthalen-2-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 22020613
2-(2-butoxynaphthalen-1-yl)thiolane
CID 23149396
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
1-butoxynaphthalene;thiophene;trifluoromethanesulfonic acid
CID 174980094
2-(2-butoxynaphthalen-1-yl)acetate
CID 7037013
1,4-dibutoxynaphthalene
CID 22016411
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 158245047
(2-butoxynaphthalen-1-yl)-trifluoroboranuide
CID 63677253
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
1-butoxynaphthalene
CID 13262700
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (CID 23102978) is 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is CCCCOc1ccc2ccccc2c1C1CC[SH+]C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is ZFARVVOFSKTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS.CHF3O3S/c1-2-3-11-19-17-9-8-14-6-4-5-7-16(14)18(17)15-10-12-20-13-15;2-1(3,4)8(5,6)7/h4-9,15H,2-3,10-13H2,1H3;(H,5,6,7).
What are the key properties of 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 436.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 23102978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).