4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

C187H237F4O24S11+ — CID 158457843

IUPAC4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C22H23S.C19H17S.C18H14OS.2C18H15S.C12H12F4O5S.C12H16O5S.C10H14O3S.2C9H18O5S.10CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;;;;;;;;;;/h10-21H,1-9H3;4-17H,1-3H3;2-15H,1H3;1-14H;2*1-15H;4H2,1-3H3,(H,18,19,20);5-8H,4H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);2*4-7H2,1-3H3,(H,11,12,13);10*1H4/q3*+1;;2*+1;;;;;;;;;;;;;;;/p-4
InChIKeyHEUHEOQZEHUIEM-UHFFFAOYSA-J
MW3297.66 g/mol
LogP48.58
Rot. Bonds41

About 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (PubChem CID 158457843) has the molecular formula C187H237F4O24S11+ and a molecular weight of 3297.66 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
PubChem CID158457843
Molecular FormulaC187H237F4O24S11+
Molecular Weight3297.66 g/mol
Exact Mass3294.42
IUPAC Name4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C22H23S.C19H17S.C18H14OS.2C18H15S.C12H12F4O5S.C12H16O5S.C10H14O3S.2C9H18O5S.10CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;;;;;;;;;;/h10-21H,1-9H3;4-17H,1-3H3;2-15H,1H3;1-14H;2*1-15H;4H2,1-3H3,(H,18,19,20);5-8H,4H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);2*4-7H2,1-3H3,(H,11,12,13);10*1H4/q3*+1;;2*+1;;;;;;;;;;;;;;;/p-4
InChIKeyHEUHEOQZEHUIEM-UHFFFAOYSA-J
XLogP48.58
TPSA411.43 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms226
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003297.66
LogP ≤ 548.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (CID 158457843) is 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is C.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The InChIKey is HEUHEOQZEHUIEM-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H39S.C22H23S.C19H17S.C18H14OS.2C18H15S.C12H12F4O5S.C12H16O5S.C10H14O3S.2C9H18O5S.10CH4/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;;;;;;;;;;/h10-21H,1-9H3;4-17H,1-3H3;2-15H,1H3;1-14H;2*1-15H;4H2,1-3H3,(H,18,19,20);5-8H,4H2,1-3H3,(H,14,15,16);4-8H,3H2,1-2H3,(H,11,12,13);2*4-7H2,1-3H3,(H,11,12,13);10*1H4/q3*+1;;2*+1;;;;;;;;;;;;;;;/p-4.
What are the key properties of 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium has a molecular weight of 3297.66 g/mol, XLogP of 48.58, 41 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 158457843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).