1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium

C129H174F6O29S8 — CID 158156620

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCOc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17OS.C19H17S.C18H23OS.C18H15S.C11H18F2O7S.2C10H16F2O7S.C9H12O4S.C6H12O2.8CH4/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18;2*1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-2-7-13-8-3-5-9(6-4-8)14(10,11)12;1-4-6(2,3)5(7)8;;;;;;;;/h1-12,21H,13-14H2;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-7H2,1-3H3,(H,16,17,18);2*4-6H2,1-3H3,(H,15,16,17);3-6H,2,7H2,1H3,(H,10,11,12);4H2,1-3H3,(H,7,8);8*1H4/q4*+1;;;;;;;;;;;;;/p-4
InChIKeyFVTOTAVKRTYAIC-UHFFFAOYSA-J
MW2559.31 g/mol
LogP30.23
Rot. Bonds42

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium (PubChem CID 158156620) has the molecular formula C129H174F6O29S8 and a molecular weight of 2559.31 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium
PubChem CID158156620
Molecular FormulaC129H174F6O29S8
Molecular Weight2559.31 g/mol
Exact Mass2556.98
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCOc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H17OS.C19H17S.C18H23OS.C18H15S.C11H18F2O7S.2C10H16F2O7S.C9H12O4S.C6H12O2.8CH4/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18;2*1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-2-7-13-8-3-5-9(6-4-8)14(10,11)12;1-4-6(2,3)5(7)8;;;;;;;;/h1-12,21H,13-14H2;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-7H2,1-3H3,(H,16,17,18);2*4-6H2,1-3H3,(H,15,16,17);3-6H,2,7H2,1H3,(H,10,11,12);4H2,1-3H3,(H,7,8);8*1H4/q4*+1;;;;;;;;;;;;;/p-4
InChIKeyFVTOTAVKRTYAIC-UHFFFAOYSA-J
XLogP30.23
TPSA462.59 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds42
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002559.31
LogP ≤ 530.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252925
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 140252926
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252927

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium (CID 158156620) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCOc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium?
The InChIKey is FVTOTAVKRTYAIC-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H17OS.C19H17S.C18H23OS.C18H15S.C11H18F2O7S.2C10H16F2O7S.C9H12O4S.C6H12O2.8CH4/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18;2*1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-2-7-13-8-3-5-9(6-4-8)14(10,11)12;1-4-6(2,3)5(7)8;;;;;;;;/h1-12,21H,13-14H2;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;4-7H2,1-3H3,(H,16,17,18);2*4-6H2,1-3H3,(H,15,16,17);3-6H,2,7H2,1H3,(H,10,11,12);4H2,1-3H3,(H,7,8);8*1H4/q4*+1;;;;;;;;;;;;;/p-4.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium has a molecular weight of 2559.31 g/mol, XLogP of 30.23, 42 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2,2-dimethylbutanoic acid;bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;(4-methylphenyl)-diphenylsulfanium;4-propoxybenzenesulfonate;triphenylsulfanium is sourced from PubChem (CID 158156620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).