1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate

C32H33F3O4S2 — CID 172742975

IUPAC1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate
SMILESCCCCOc1ccc2cc([S+]3CCCC3)ccc2c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C18H23OS.C13H10.CHF3O3S/c1-2-3-10-19-17-8-6-16-14-18(9-7-15(16)13-17)20-11-4-5-12-20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2-1(3,4)8(5,6)7/h6-9,13-14H,2-5,10-12H2,1H3;1-8H,9H2;(H,5,6,7)/q+1;;/p-1
InChIKeyJINGWOODUFAUOH-UHFFFAOYSA-M
MW602.74 g/mol
LogP8.10
Rot. Bonds5

About 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate

1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate (PubChem CID 172742975) has the molecular formula C32H33F3O4S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate
PubChem CID172742975
Molecular FormulaC32H33F3O4S2
Molecular Weight602.74 g/mol
Exact Mass602.18
IUPAC Name1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate
SMILESCCCCOc1ccc2cc([S+]3CCCC3)ccc2c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C18H23OS.C13H10.CHF3O3S/c1-2-3-10-19-17-8-6-16-14-18(9-7-15(16)13-17)20-11-4-5-12-20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2-1(3,4)8(5,6)7/h6-9,13-14H,2-5,10-12H2,1H3;1-8H,9H2;(H,5,6,7)/q+1;;/p-1
InChIKeyJINGWOODUFAUOH-UHFFFAOYSA-M
XLogP8.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 58.10
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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
1-naphthalen-2-ylthiolan-1-ium
CID 21049778
bis(9H-fluorene);pentane
CID 159146463
9H-fluoren-3-yl trifluoromethanesulfonate
CID 155935169
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
2-butoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377936
2-propoxy-9H-thioxanthene 10-oxide
CID 67057427

Frequently Asked Questions

What is the IUPAC name of 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate?
The IUPAC name of 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate (CID 172742975) is 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate.
What is the SMILES notation for 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate?
The canonical SMILES for 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate is CCCCOc1ccc2cc([S+]3CCCC3)ccc2c1.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate?
The InChIKey is JINGWOODUFAUOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C13H10.CHF3O3S/c1-2-3-10-19-17-8-6-16-14-18(9-7-15(16)13-17)20-11-4-5-12-20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2-1(3,4)8(5,6)7/h6-9,13-14H,2-5,10-12H2,1H3;1-8H,9H2;(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate?
1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate has a molecular weight of 602.74 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate is sourced from PubChem (CID 172742975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).