bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium

C175H166O26S10 — CID 157410818

IUPACbis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium
SMILESCCC(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)[O-])c2)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCc2ccccc2S(=O)(=O)[O-])cc1.COc1cccc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C20H17OS.C19H17OS.C19H15S.C18H15S.4C17H18O5S.C17H20O4S.C14H15S/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;1-20-16-9-8-14-19(15-16)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-14-10-12-15(13-11-14)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-8-15(9-5-13)22-17(18)14-6-10-16(11-7-14)23(19,20)21;1-3-12(2)13-7-9-15(10-8-13)22-17(18)14-5-4-6-16(11-14)23(19,20)21;2*1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-3-13(2)14-8-10-16(11-9-14)21-12-15-6-4-5-7-17(15)22(18,19)20;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15/h1-12,21H,13-14H2;2-15H,1H3;2-13H,1H3;1-15H;4*4-12H,3H2,1-2H3,(H,19,20,21);4-11,13H,3,12H2,1-2H3,(H,18,19,20);1-2,5-9H,3-4,10-11H2/q4*+1;;;;;;+1/p-5
InChIKeyBOGPTIQYDZXUAT-UHFFFAOYSA-I
MW3005.90 g/mol
LogP41.47
Rot. Bonds38

About bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium

bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium (PubChem CID 157410818) has the molecular formula C175H166O26S10 and a molecular weight of 3005.90 g/mol. Its IUPAC name is bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium.

Molecular Properties

Compound Namebis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium
PubChem CID157410818
Molecular FormulaC175H166O26S10
Molecular Weight3005.90 g/mol
Exact Mass3002.89
IUPAC Namebis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium
SMILESCCC(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)[O-])c2)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCc2ccccc2S(=O)(=O)[O-])cc1.COc1cccc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C20H17OS.C19H17OS.C19H15S.C18H15S.4C17H18O5S.C17H20O4S.C14H15S/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;1-20-16-9-8-14-19(15-16)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-14-10-12-15(13-11-14)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-8-15(9-5-13)22-17(18)14-6-10-16(11-7-14)23(19,20)21;1-3-12(2)13-7-9-15(10-8-13)22-17(18)14-5-4-6-16(11-14)23(19,20)21;2*1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-3-13(2)14-8-10-16(11-9-14)21-12-15-6-4-5-7-17(15)22(18,19)20;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15/h1-12,21H,13-14H2;2-15H,1H3;2-13H,1H3;1-15H;4*4-12H,3H2,1-2H3,(H,19,20,21);4-11,13H,3,12H2,1-2H3,(H,18,19,20);1-2,5-9H,3-4,10-11H2/q4*+1;;;;;;+1/p-5
InChIKeyBOGPTIQYDZXUAT-UHFFFAOYSA-I
XLogP41.47
TPSA429.89 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003005.90
LogP ≤ 541.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium?
The IUPAC name of bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium (CID 157410818) is bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium.
What is the SMILES notation for bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium?
The canonical SMILES for bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium is CCC(C)c1ccc(OC(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.CCC(C)c1ccc(OC(=O)c2cccc(S(=O)(=O)[O-])c2)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCc2ccccc2S(=O)(=O)[O-])cc1.COc1cccc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1.
What is the InChIKey of bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium?
The InChIKey is BOGPTIQYDZXUAT-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H17OS.C19H17OS.C19H15S.C18H15S.4C17H18O5S.C17H20O4S.C14H15S/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;1-20-16-9-8-14-19(15-16)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-14-10-12-15(13-11-14)20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-4-8-15(9-5-13)22-17(18)14-6-10-16(11-7-14)23(19,20)21;1-3-12(2)13-7-9-15(10-8-13)22-17(18)14-5-4-6-16(11-14)23(19,20)21;2*1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-3-13(2)14-8-10-16(11-9-14)21-12-15-6-4-5-7-17(15)22(18,19)20;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15/h1-12,21H,13-14H2;2-15H,1H3;2-13H,1H3;1-15H;4*4-12H,3H2,1-2H3,(H,19,20,21);4-11,13H,3,12H2,1-2H3,(H,18,19,20);1-2,5-9H,3-4,10-11H2/q4*+1;;;;;;+1/p-5.
What are the key properties of bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium?
bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium has a molecular weight of 3005.90 g/mol, XLogP of 41.47, 38 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);3-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;4-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3-methoxyphenyl)-diphenylsulfanium;5-(4-methylphenyl)dibenzothiophen-5-ium;1-naphthalen-1-ylthiolan-1-ium;triphenylsulfanium is sourced from PubChem (CID 157410818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).