[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene

C144H169F12INO12S5+3 — CID 159396866

IUPAC[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(C)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H27O2S.C26H29O2S.C24H25O2S.C23H22IO2.C16H26.C9H6F6.C8H10.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-17(2)18-9-11-19(12-10-18)23(25)26-22-15-13-21(14-16-22)24-20-7-5-4-6-8-20;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-3-5-8(2)6-4-7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;5-18H,4,19-20H2,1-3H3;5-18H,4H2,1-3H3;4-17H,3H2,1-2H3;8-12H,1-7H3;2-4H,1H3;3-6H,1-2H3;;6*1H4/q4*+1;;;;-1;;;;;;
InChIKeyLMVJHFNMHGGABA-UHFFFAOYSA-N
MW2621.15 g/mol
LogP38.86
Rot. Bonds30

About [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene (PubChem CID 159396866) has the molecular formula C144H169F12INO12S5+3 and a molecular weight of 2621.15 g/mol. Its IUPAC name is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene.

Molecular Properties

Compound Name[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
PubChem CID159396866
Molecular FormulaC144H169F12INO12S5+3
Molecular Weight2621.15 g/mol
Exact Mass2619.01
IUPAC Name[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(C)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H27O2S.C26H29O2S.C24H25O2S.C23H22IO2.C16H26.C9H6F6.C8H10.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-17(2)18-9-11-19(12-10-18)23(25)26-22-15-13-21(14-16-22)24-20-7-5-4-6-8-20;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-3-5-8(2)6-4-7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;5-18H,4,19-20H2,1-3H3;5-18H,4H2,1-3H3;4-17H,3H2,1-2H3;8-12H,1-7H3;2-4H,1H3;3-6H,1-2H3;;6*1H4/q4*+1;;;;-1;;;;;;
InChIKeyLMVJHFNMHGGABA-UHFFFAOYSA-N
XLogP38.86
TPSA187.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002621.15
LogP ≤ 538.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene with MolForge

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Related Compounds

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[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
(3,4-Dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone
CID 90875832
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
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CID 118474105
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CID 123398461
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 123823724

Frequently Asked Questions

What is the IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene (CID 159396866) is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene.
What is the SMILES notation for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The canonical SMILES for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene is C.C.C.C.C.C.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(C)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The InChIKey is LMVJHFNMHGGABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27O2S.C26H29O2S.C24H25O2S.C23H22IO2.C16H26.C9H6F6.C8H10.C3F6NO4S2.6CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-17(2)18-9-11-19(12-10-18)23(25)26-22-15-13-21(14-16-22)24-20-7-5-4-6-8-20;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15;1-7-3-5-8(2)6-4-7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;/h4-22H,3H2,1-2H3;5-18H,4,19-20H2,1-3H3;5-18H,4H2,1-3H3;4-17H,3H2,1-2H3;8-12H,1-7H3;2-4H,1H3;3-6H,1-2H3;;6*1H4/q4*+1;;;;-1;;;;;;.
What are the key properties of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene has a molecular weight of 2621.15 g/mol, XLogP of 38.86, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene is sourced from PubChem (CID 159396866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).