4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate

C63H76O7S2 — CID 159257111

IUPAC4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(Cc1ccccc1)OCc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H23S.C21H26O3.C10H14O3S.C10H14O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-21(2,3)20(22)24-19(15-17-11-7-5-8-12-17)23-16-18-13-9-6-10-14-18;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9/h4-17H,1-3H3;5-14,19H,4,15-16H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKeyKWAQGULSWXRCRH-UHFFFAOYSA-M
MW1009.43 g/mol
LogP15.84
Rot. Bonds16

About 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate

4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate (PubChem CID 159257111) has the molecular formula C63H76O7S2 and a molecular weight of 1009.43 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate
PubChem CID159257111
Molecular FormulaC63H76O7S2
Molecular Weight1009.43 g/mol
Exact Mass1008.50
IUPAC Name4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(Cc1ccccc1)OCc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H23S.C21H26O3.C10H14O3S.C10H14O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-21(2,3)20(22)24-19(15-17-11-7-5-8-12-17)23-16-18-13-9-6-10-14-18;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9/h4-17H,1-3H3;5-14,19H,4,15-16H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKeyKWAQGULSWXRCRH-UHFFFAOYSA-M
XLogP15.84
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.43
LogP ≤ 515.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylphenol;6-(2,2-dimethylbutanoyloxy)naphthalene-2-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160517155
(4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate
CID 159299172
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
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 159911260
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;4-(2,2-dimethylbutanoyloxy)-2,2-difluorobutane-1-sulfonic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;methane;triphenylsulfanium
CID 158925366
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
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
4-[(4-butan-2-ylphenyl)methoxy]benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-diphenylsulfanium
CID 159842000

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate (CID 159257111) is 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(Cc1ccccc1)OCc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate?
The InChIKey is KWAQGULSWXRCRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C21H26O3.C10H14O3S.C10H14O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-21(2,3)20(22)24-19(15-17-11-7-5-8-12-17)23-16-18-13-9-6-10-14-18;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-3-8(2)9-4-6-10(11)7-5-9/h4-17H,1-3H3;5-14,19H,4,15-16H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);4-8,11H,3H2,1-2H3/q+1;;;/p-1.
What are the key properties of 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate?
4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate has a molecular weight of 1009.43 g/mol, XLogP of 15.84, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;(2-phenyl-1-phenylmethoxyethyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159257111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).