butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium

C106H124O14S2 — CID 167534419

IUPACbutan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H24O9S.C18H15S.C14H14.C12H16O3.C11H14.2C10H14O.C10H14/c1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-9(2)10-7-5-4-6-8-10/h5-8,12-17H,4,9H2,1-3H3,(H,25,26,27);1-15H;3-10H,1-2H3;5-8,13H,4H2,1-3H3;3-6,8-9H,7H2,1-2H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3/q;+1;;;;;;/p-1
InChIKeyAJRCQPKPRWLGPW-UHFFFAOYSA-M
MW1686.28 g/mol
LogP25.22
Rot. Bonds18

About butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium

butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 167534419) has the molecular formula C106H124O14S2 and a molecular weight of 1686.28 g/mol. Its IUPAC name is butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Namebutan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID167534419
Molecular FormulaC106H124O14S2
Molecular Weight1686.28 g/mol
Exact Mass1684.84
IUPAC Namebutan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H24O9S.C18H15S.C14H14.C12H16O3.C11H14.2C10H14O.C10H14/c1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-9(2)10-7-5-4-6-8-10/h5-8,12-17H,4,9H2,1-3H3,(H,25,26,27);1-15H;3-10H,1-2H3;5-8,13H,4H2,1-3H3;3-6,8-9H,7H2,1-2H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3/q;+1;;;;;;/p-1
InChIKeyAJRCQPKPRWLGPW-UHFFFAOYSA-M
XLogP25.22
TPSA223.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.28
LogP ≤ 525.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Related Compounds

4-butan-2-ylbenzenesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 159498251
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
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
4-butan-2-ylphenol;3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 159926891
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-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 159520538
bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene
CID 158904386
butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)
CID 159039776
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 159004225
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 160548889

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 167534419) is butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium is CC1Cc2ccccc2C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is AJRCQPKPRWLGPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24O9S.C18H15S.C14H14.C12H16O3.C11H14.2C10H14O.C10H14/c1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-9(2)10-7-5-4-6-8-10/h5-8,12-17H,4,9H2,1-3H3,(H,25,26,27);1-15H;3-10H,1-2H3;5-8,13H,4H2,1-3H3;3-6,8-9H,7H2,1-2H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3/q;+1;;;;;;/p-1.
What are the key properties of butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?
butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1686.28 g/mol, XLogP of 25.22, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 167534419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).