2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)

C39H44F6O10S4 — CID 161223212

IUPAC2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c([S+]3CCCC3)ccc(OC3CCCCO3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OC3CCCO3)c2c1
InChIInChI=1S/C19H23O2S.C18H21O2S.2CHF3O3S/c1-2-8-16-15(7-1)17(21-19-9-3-4-12-20-19)10-11-18(16)22-13-5-6-14-22;1-2-7-15-14(6-1)16(20-18-8-5-11-19-18)9-10-17(15)21-12-3-4-13-21;2*2-1(3,4)8(5,6)7/h1-2,7-8,10-11,19H,3-6,9,12-14H2;1-2,6-7,9-10,18H,3-5,8,11-13H2;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyUXUCSOTXVNPCKM-UHFFFAOYSA-L
MW915.03 g/mol
LogP8.75
Rot. Bonds6

About 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)

2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate) (PubChem CID 161223212) has the molecular formula C39H44F6O10S4 and a molecular weight of 915.03 g/mol. Its IUPAC name is 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)
PubChem CID161223212
Molecular FormulaC39H44F6O10S4
Molecular Weight915.03 g/mol
Exact Mass914.17
IUPAC Name2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c([S+]3CCCC3)ccc(OC3CCCCO3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OC3CCCO3)c2c1
InChIInChI=1S/C19H23O2S.C18H21O2S.2CHF3O3S/c1-2-8-16-15(7-1)17(21-19-9-3-4-12-20-19)10-11-18(16)22-13-5-6-14-22;1-2-7-15-14(6-1)16(20-18-8-5-11-19-18)9-10-17(15)21-12-3-4-13-21;2*2-1(3,4)8(5,6)7/h1-2,7-8,10-11,19H,3-6,9,12-14H2;1-2,6-7,9-10,18H,3-5,8,11-13H2;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyUXUCSOTXVNPCKM-UHFFFAOYSA-L
XLogP8.75
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.03
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
CID 18350120
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753354
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-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 86664293
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159979413
cis-(1S,2S)-2-[2-[(2S)-oxan-2-yl]oxynaphthalen-1-yl]cyclohexan-1-ol
CID 139705959
tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 161171662
3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate
CID 87515898
methyl 3-methyl-2-methylsulfonyloxy-4-(oxan-2-yloxy)benzoate
CID 101021627
[4-(2-methylthiolan-1-ium-1-yl)naphthalen-1-yl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753231
2-[2-(2-fluoroethynyl)phenoxy]oxane
CID 139891830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)?
The IUPAC name of 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) is 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate).
What is the SMILES notation for 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)?
The canonical SMILES for 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c([S+]3CCCC3)ccc(OC3CCCCO3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OC3CCCO3)c2c1.
What is the InChIKey of 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)?
The InChIKey is UXUCSOTXVNPCKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H23O2S.C18H21O2S.2CHF3O3S/c1-2-8-16-15(7-1)17(21-19-9-3-4-12-20-19)10-11-18(16)22-13-5-6-14-22;1-2-7-15-14(6-1)16(20-18-8-5-11-19-18)9-10-17(15)21-12-3-4-13-21;2*2-1(3,4)8(5,6)7/h1-2,7-8,10-11,19H,3-6,9,12-14H2;1-2,6-7,9-10,18H,3-5,8,11-13H2;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)?
2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate) has a molecular weight of 915.03 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 161223212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).