1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene

C151H198F6IO17S6+3 — CID 158380163

IUPAC1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;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.C.C.C.C.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(S(=O)(=O)S(=O)(=O)c2ccccc2)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
InChIInChI=1S/C26H29O2S.C24H25O2S.C23H22IO2.C19H22O7S2.C16H18O4S2.C16H26.C9H6F6.C8H10.10CH4/c1-4-26(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;1-5-19(2,3)18(20)26-15-8-12-17(13-9-15)28(23,24)27(21,22)16-10-6-14(25-4)7-11-16;1-3-13(2)14-9-11-16(12-10-14)22(19,20)21(17,18)15-7-5-4-6-8-15;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;;;;;;;;;;/h5-18H,4,19-20H2,1-3H3;5-18H,4H2,1-3H3;4-17H,3H2,1-2H3;6-13H,5H2,1-4H3;4-13H,3H2,1-2H3;8-12H,1-7H3;2-4H,1H3;3-6H,1-2H3;10*1H4/q3*+1;;;;;;;;;;;;;;;
InChIKeyGVRPEXUFFHVUNM-UHFFFAOYSA-N
MW2718.52 g/mol
LogP39.60
Rot. Bonds35

About 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene

1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene (PubChem CID 158380163) has the molecular formula C151H198F6IO17S6+3 and a molecular weight of 2718.52 g/mol. Its IUPAC name is 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene.

Molecular Properties

Compound Name1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
PubChem CID158380163
Molecular FormulaC151H198F6IO17S6+3
Molecular Weight2718.52 g/mol
Exact Mass2716.19
IUPAC Name1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;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.C.C.C.C.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(S(=O)(=O)S(=O)(=O)c2ccccc2)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
InChIInChI=1S/C26H29O2S.C24H25O2S.C23H22IO2.C19H22O7S2.C16H18O4S2.C16H26.C9H6F6.C8H10.10CH4/c1-4-26(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;1-5-19(2,3)18(20)26-15-8-12-17(13-9-15)28(23,24)27(21,22)16-10-6-14(25-4)7-11-16;1-3-13(2)14-9-11-16(12-10-14)22(19,20)21(17,18)15-7-5-4-6-8-15;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;;;;;;;;;;/h5-18H,4,19-20H2,1-3H3;5-18H,4H2,1-3H3;4-17H,3H2,1-2H3;6-13H,5H2,1-4H3;4-13H,3H2,1-2H3;8-12H,1-7H3;2-4H,1H3;3-6H,1-2H3;10*1H4/q3*+1;;;;;;;;;;;;;;;
InChIKeyGVRPEXUFFHVUNM-UHFFFAOYSA-N
XLogP39.60
TPSA250.99 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002718.52
LogP ≤ 539.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
[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-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
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-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
[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-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[3-[4-[4-(4-methylphenyl)sulfonylphenyl]benzoyl]benzoyl]phenyl]phenyl]sulfonylphenoxy]-3-sulfophenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58947788
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 59165225
[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
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59816949
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The IUPAC name of 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene (CID 158380163) is 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;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 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The canonical SMILES for 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;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.C.C.C.C.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)S(=O)(=O)c2ccc(OC)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(C(=O)Oc2ccc([I+]c3ccccc3)cc2)cc1.CCC(C)c1ccc(S(=O)(=O)S(=O)(=O)c2ccccc2)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.
What is the InChIKey of 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
The InChIKey is GVRPEXUFFHVUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O2S.C24H25O2S.C23H22IO2.C19H22O7S2.C16H18O4S2.C16H26.C9H6F6.C8H10.10CH4/c1-4-26(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;1-5-19(2,3)18(20)26-15-8-12-17(13-9-15)28(23,24)27(21,22)16-10-6-14(25-4)7-11-16;1-3-13(2)14-9-11-16(12-10-14)22(19,20)21(17,18)15-7-5-4-6-8-15;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;;;;;;;;;;/h5-18H,4,19-20H2,1-3H3;5-18H,4H2,1-3H3;4-17H,3H2,1-2H3;6-13H,5H2,1-4H3;4-13H,3H2,1-2H3;8-12H,1-7H3;2-4H,1H3;3-6H,1-2H3;10*1H4/q3*+1;;;;;;;;;;;;;;;.
What are the key properties of 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene?
1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;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 2718.52 g/mol, XLogP of 39.60, 35 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;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 158380163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).