1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate

C20H18F12O7S3 — CID 87649357

IUPAC1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
SMILESCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H17OS.C4HF9O3S.CHF3O3S/c1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h2-3,6-9H,4-5,10-11H2,1H3;(H,14,15,16);(H,5,6,7)/q+1;;/p-1
InChIKeyVJWDVEFPPYVIMV-UHFFFAOYSA-M
MW694.53 g/mol
LogP5.97
Rot. Bonds5

About 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate

1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 87649357) has the molecular formula C20H18F12O7S3 and a molecular weight of 694.53 g/mol. Its IUPAC name is 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID87649357
Molecular FormulaC20H18F12O7S3
Molecular Weight694.53 g/mol
Exact Mass694.00
IUPAC Name1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
SMILESCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H17OS.C4HF9O3S.CHF3O3S/c1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h2-3,6-9H,4-5,10-11H2,1H3;(H,14,15,16);(H,5,6,7)/q+1;;/p-1
InChIKeyVJWDVEFPPYVIMV-UHFFFAOYSA-M
XLogP5.97
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;thiolane
CID 162541378
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium
CID 22605122
2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)
CID 161223212
1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350225
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
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-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159979413
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium
CID 88887301
1-ethylidene-4-(4-methoxynaphthalen-1-yl)-1,4-dithian-4-ium
CID 144582715

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate (CID 87649357) is 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate is COc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is VJWDVEFPPYVIMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17OS.C4HF9O3S.CHF3O3S/c1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h2-3,6-9H,4-5,10-11H2,1H3;(H,14,15,16);(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate?
1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 694.53 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 87649357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).