bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium

C40H45F6NO8S5 — CID 157350033

IUPACbis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium
SMILESCCCC[S+](CCCC)c1ccc(OC)c2ccccc12.CS(=O)(=O)[O-].O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H27OS.C18H15S.C2F6NO4S2.CH4O3S/c1-4-6-14-21(15-7-5-2)19-13-12-18(20-3)16-10-8-9-11-17(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-5(2,3)4/h8-13H,4-7,14-15H2,1-3H3;1-15H;;1H3,(H,2,3,4)/q2*+1;-1;/p-1
InChIKeyMBUHSWOPYKPBOF-UHFFFAOYSA-M
MW942.12 g/mol
LogP10.43
Rot. Bonds13

About bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium

bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium (PubChem CID 157350033) has the molecular formula C40H45F6NO8S5 and a molecular weight of 942.12 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium
PubChem CID157350033
Molecular FormulaC40H45F6NO8S5
Molecular Weight942.12 g/mol
Exact Mass941.17
IUPAC Namebis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium
SMILESCCCC[S+](CCCC)c1ccc(OC)c2ccccc12.CS(=O)(=O)[O-].O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H27OS.C18H15S.C2F6NO4S2.CH4O3S/c1-4-6-14-21(15-7-5-2)19-13-12-18(20-3)16-10-8-9-11-17(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-5(2,3)4/h8-13H,4-7,14-15H2,1-3H3;1-15H;;1H3,(H,2,3,4)/q2*+1;-1;/p-1
InChIKeyMBUHSWOPYKPBOF-UHFFFAOYSA-M
XLogP10.43
TPSA148.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.12
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Methoxyphenyl 4-methoxy-1-naphthyl sulfone
CID 16226212
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
1,1,2,2,3,3,4,4-Octafluoro-5-methoxy-8-methylsulfanylnaphthalene
CID 168341490
1-(6-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350207
1-(7-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350225
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
1-(4-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863684
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium
CID 21863735
1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863794
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863804
1-(4-Methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21863818
Methyl [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] carbonate;trifluoromethanesulfonate
CID 21954506

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium (CID 157350033) is bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium is CCCC[S+](CCCC)c1ccc(OC)c2ccccc12.CS(=O)(=O)[O-].O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium?
The InChIKey is MBUHSWOPYKPBOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27OS.C18H15S.C2F6NO4S2.CH4O3S/c1-4-6-14-21(15-7-5-2)19-13-12-18(20-3)16-10-8-9-11-17(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;1-5(2,3)4/h8-13H,4-7,14-15H2,1-3H3;1-15H;;1H3,(H,2,3,4)/q2*+1;-1;/p-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium?
bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium has a molecular weight of 942.12 g/mol, XLogP of 10.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;dibutyl-(4-methoxynaphthalen-1-yl)sulfanium;methanesulfonate;triphenylsulfanium is sourced from PubChem (CID 157350033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).