1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium

C126H142F2N2O24S8 — CID 162019932

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium
SMILESC.CC(=O)C(C)C(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CC1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1C.CCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C19H17S.C18H23OS.C18H15S.C15H22O6S.C13H17NO5S.C12H13NO5S.C11H18F2O7S.CH4/c2*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;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-8(10(3)15)9(2)13(16)14-11-4-6-12(7-5-11)20(17,18)19;1-7-8(2)12(15)13(11(7)14)9-3-5-10(6-4-9)19(16,17)18;1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18;/h2*2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);4-9H,1-3H3,(H,14,16)(H,17,18,19);3-8H,1-2H3,(H,16,17,18);4-7H2,1-3H3,(H,16,17,18);1H4/q4*+1;;;;;/p-4
InChIKeyYUPSSABECOCISF-UHFFFAOYSA-J
MW2363.04 g/mol
LogP25.89
Rot. Bonds37

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium (PubChem CID 162019932) has the molecular formula C126H142F2N2O24S8 and a molecular weight of 2363.04 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium
PubChem CID162019932
Molecular FormulaC126H142F2N2O24S8
Molecular Weight2363.04 g/mol
Exact Mass2360.77
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium
SMILESC.CC(=O)C(C)C(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CC1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1C.CCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C19H17S.C18H23OS.C18H15S.C15H22O6S.C13H17NO5S.C12H13NO5S.C11H18F2O7S.CH4/c2*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;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-8(10(3)15)9(2)13(16)14-11-4-6-12(7-5-11)20(17,18)19;1-7-8(2)12(15)13(11(7)14)9-3-5-10(6-4-9)19(16,17)18;1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18;/h2*2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);4-9H,1-3H3,(H,14,16)(H,17,18,19);3-8H,1-2H3,(H,16,17,18);4-7H2,1-3H3,(H,16,17,18);1H4/q4*+1;;;;;/p-4
InChIKeyYUPSSABECOCISF-UHFFFAOYSA-J
XLogP25.89
TPSA409.71 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002363.04
LogP ≤ 525.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium (CID 162019932) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium is C.CC(=O)C(C)C(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CC1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1C.CCC(C)(C)C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCOc1ccc(S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium?
The InChIKey is YUPSSABECOCISF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H17S.C18H23OS.C18H15S.C15H22O6S.C13H17NO5S.C12H13NO5S.C11H18F2O7S.CH4/c2*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;1-4-15(2,3)14(16)21-11-5-10-20-12-6-8-13(9-7-12)22(17,18)19;1-8(10(3)15)9(2)13(16)14-11-4-6-12(7-5-11)20(17,18)19;1-7-8(2)12(15)13(11(7)14)9-3-5-10(6-4-9)19(16,17)18;1-4-10(2,3)8(14)19-6-5-7-20-9(15)11(12,13)21(16,17)18;/h2*2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;6-9H,4-5,10-11H2,1-3H3,(H,17,18,19);4-9H,1-3H3,(H,14,16)(H,17,18,19);3-8H,1-2H3,(H,16,17,18);4-7H2,1-3H3,(H,16,17,18);1H4/q4*+1;;;;;/p-4.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium has a molecular weight of 2363.04 g/mol, XLogP of 25.89, 37 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[3-(2,2-dimethylbutanoyloxy)propoxy]benzenesulfonate;2-[3-(2,2-dimethylbutanoyloxy)propoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium);triphenylsulfanium is sourced from PubChem (CID 162019932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).