tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium

C133H146O22S8 — CID 159989039

IUPACtetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium
SMILESCC(C)C(=O)C(C)(C)[S+]1CCCC1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.c1ccc(Oc2ccc([S+]3CCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C24H25S.4C17H18O5S.C16H17OS.C14H15S.C11H21OS/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;4*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;1-2-6-14(7-3-1)17-15-8-10-16(11-9-15)18-12-4-5-13-18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-9(2)10(12)11(3,4)13-7-5-6-8-13/h2-3,6-9,12-20H,1,4-5,10-11H2;4*4-12H,3H2,1-2H3,(H,19,20,21);1-3,6-11H,4-5,12-13H2;1-2,5-9H,3-4,10-11H2;9H,5-8H2,1-4H3/q+1;;;;;3*+1/p-4
InChIKeyOGSBFZOOZCQKBB-UHFFFAOYSA-J
MW2353.14 g/mol
LogP30.39
Rot. Bonds31

About tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium

tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium (PubChem CID 159989039) has the molecular formula C133H146O22S8 and a molecular weight of 2353.14 g/mol. Its IUPAC name is tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium.

Molecular Properties

Compound Nametetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium
PubChem CID159989039
Molecular FormulaC133H146O22S8
Molecular Weight2353.14 g/mol
Exact Mass2350.81
IUPAC Nametetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium
SMILESCC(C)C(=O)C(C)(C)[S+]1CCCC1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.c1ccc(Oc2ccc([S+]3CCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1
InChIInChI=1S/C24H25S.4C17H18O5S.C16H17OS.C14H15S.C11H21OS/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;4*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;1-2-6-14(7-3-1)17-15-8-10-16(11-9-15)18-12-4-5-13-18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-9(2)10(12)11(3,4)13-7-5-6-8-13/h2-3,6-9,12-20H,1,4-5,10-11H2;4*4-12H,3H2,1-2H3,(H,19,20,21);1-3,6-11H,4-5,12-13H2;1-2,5-9H,3-4,10-11H2;9H,5-8H2,1-4H3/q+1;;;;;3*+1/p-4
InChIKeyOGSBFZOOZCQKBB-UHFFFAOYSA-J
XLogP30.39
TPSA360.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002353.14
LogP ≤ 530.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

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Related Compounds

5-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate;8-[2-(4-butan-2-ylphenoxy)acetyl]oxyquinoline-5-sulfonate;(4-cyclohexylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161328065
2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
CID 88855082
bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);bis(triphenylsulfanium)
CID 160574723
2-butan-2-yl-6-[1-(naphthalen-1-ylmethoxy)-2-phenoxyethoxy]naphthalene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;[2-(4-butan-2-ylphenoxy)-2-ethoxyethyl] adamantane-1-carboxylate;8-[1-(4-butan-2-ylphenoxy)-2-methyl-2-phenoxypropoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-1,2-dihydroacenaphthylene;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 161205872
4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
CID 157240387
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 161354914
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;3-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;4-[(4-butan-2-ylphenoxy)methyl]benzenesulfonate;3-(3-butan-2-ylphenoxy)propane-1-sulfonate;4-[(3-butan-2-ylphenyl)methoxymethyl]benzenesulfonate;methane;hexakis(triphenylsulfanium)
CID 157178191
5-[[2-(6-butan-2-ylnaphthalen-2-yl)oxyacetyl]-methylamino]naphthalene-1-sulfonate;4-[2-(5-butan-2-ylnaphthalen-1-yl)oxyacetyl]oxybenzenesulfonate;4-[2-(6-butan-2-ylnaphthalen-2-yl)oxyacetyl]oxybenzenesulfonate;2-(4-butan-2-ylnaphthalen-1-yl)oxycarbonylbenzenesulfonate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium)
CID 159871176
butane-1-sulfonate;bis(butan-2-ylbenzene);bis(1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene);4-butan-2-ylphenol;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate;methane
CID 158595110
[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium
CID 163488897
(4-cyclohexylphenyl)-[4-[3-iodo-2-(iodomethyl)propanoyl]oxyphenyl]-phenylsulfanium
CID 156683838
4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;[4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]phenyl] 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[[4-(2,2-dimethylbutanoyloxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one
CID 160796583

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium?
The IUPAC name of tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium (CID 159989039) is tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium.
What is the SMILES notation for tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium?
The canonical SMILES for tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium is CC(C)C(=O)C(C)(C)[S+]1CCCC1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.c1ccc(Oc2ccc([S+]3CCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc2c([S+]3CCCC3)cccc2c1.
What is the InChIKey of tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium?
The InChIKey is OGSBFZOOZCQKBB-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H25S.4C17H18O5S.C16H17OS.C14H15S.C11H21OS/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;4*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;1-2-6-14(7-3-1)17-15-8-10-16(11-9-15)18-12-4-5-13-18;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-15;1-9(2)10(12)11(3,4)13-7-5-6-8-13/h2-3,6-9,12-20H,1,4-5,10-11H2;4*4-12H,3H2,1-2H3,(H,19,20,21);1-3,6-11H,4-5,12-13H2;1-2,5-9H,3-4,10-11H2;9H,5-8H2,1-4H3/q+1;;;;;3*+1/p-4.
What are the key properties of tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium?
tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium has a molecular weight of 2353.14 g/mol, XLogP of 30.39, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate);(4-cyclohexylphenyl)-diphenylsulfanium;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;1-naphthalen-1-ylthiolan-1-ium;1-(4-phenoxyphenyl)thiolan-1-ium is sourced from PubChem (CID 159989039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).