4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

C88H122O17S5 — CID 134240828

IUPAC4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)CC1CCCC(c2cc(C3CCCCC3)cc(C3CCCC(C(C)c4cc(OS(=O)(=O)c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc(C(C)C)c4S(=O)(=O)O)C3)c2S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c2)C1
InChIInChI=1S/C88H122O17S5/c1-48(2)65-37-71(51(7)8)83(88(89)103-81-47-70(50(5)6)82(34-58(81)20)106(90,91)92)77(40-65)57(19)33-60-27-25-31-63(35-60)79-41-67(61-28-23-22-24-29-61)42-80(87(79)110(101,102)104-68-43-74(54(13)14)84(107(93,94)95)75(44-68)55(15)16)64-32-26-30-62(36-64)59(21)78-46-69(45-76(56(17)18)85(78)108(96,97)98)105-109(99,100)86-72(52(9)10)38-66(49(3)4)39-73(86)53(11)12/h34,37-57,59-64H,22-33,35-36H2,1-21H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)
InChIKeyQPEJLHDWGBXUMB-UHFFFAOYSA-N
MW1612.26 g/mol
LogP23.19
Rot. Bonds28

About 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 134240828) has the molecular formula C88H122O17S5 and a molecular weight of 1612.26 g/mol. Its IUPAC name is 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
PubChem CID134240828
Molecular FormulaC88H122O17S5
Molecular Weight1612.26 g/mol
Exact Mass1610.73
IUPAC Name4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)CC1CCCC(c2cc(C3CCCCC3)cc(C3CCCC(C(C)c4cc(OS(=O)(=O)c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc(C(C)C)c4S(=O)(=O)O)C3)c2S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c2)C1
InChIInChI=1S/C88H122O17S5/c1-48(2)65-37-71(51(7)8)83(88(89)103-81-47-70(50(5)6)82(34-58(81)20)106(90,91)92)77(40-65)57(19)33-60-27-25-31-63(35-60)79-41-67(61-28-23-22-24-29-61)42-80(87(79)110(101,102)104-68-43-74(54(13)14)84(107(93,94)95)75(44-68)55(15)16)64-32-26-30-62(36-64)59(21)78-46-69(45-76(56(17)18)85(78)108(96,97)98)105-109(99,100)86-72(52(9)10)38-66(49(3)4)39-73(86)53(11)12/h34,37-57,59-64H,22-33,35-36H2,1-21H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)
InChIKeyQPEJLHDWGBXUMB-UHFFFAOYSA-N
XLogP23.19
TPSA276.15 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.26
LogP ≤ 523.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid with MolForge

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Related Compounds

4-[4-[4-[(3,6-Disulfo-1-naphthyl)oxycarbonyl]phenyl]benzoyl]oxynaphthalene-2,7-disulfonic acid
CID 455629
8-octanoyloxypyrene-1,3,6-trisulfonic Acid
CID 3308854
4-[4-[(3,6-Disulfo-1-naphthyl)oxycarbonyl]benzoyl]oxynaphthalene-2,7-disulfonic acid
CID 461016
8-Dodecanoyloxypyrene-1,3,6-trisulfonic acid
CID 5156489
(2-Methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate;bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanylbenzoate);(4-prop-2-enoylsulfanylphenyl) 3-fluoro-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-prop-2-enoylsulfanylbenzoate;(4-prop-2-enoylsulfanylphenyl) 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
CID 158733131
sodium;4-[(E)-[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfonatophenyl)xanthen-3-ylidene]methyl]-3,5-dimethylbenzenesulfonate;2-(2-methylprop-2-enoyloxy)ethyl 2-[(6E)-3-benzyl-6-benzylidenexanthen-9-yl]benzoate;2-(2-methylprop-2-enoyloxy)ethyl 2-[(6E)-3-propyl-6-propylidenexanthen-9-yl]benzoate;methylsulfonyl(trifluoromethylsulfonyl)azanide;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 158864908
Bis((2-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);bis((3-methyl-4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)benzoate);(4-prop-2-enoylsulfanylphenyl) 3-methyl-4-(2-methylprop-2-enoylsulfanyl)benzoate;(4-prop-2-enoylsulfanylphenyl) 4-(2-methylprop-2-enoylsulfanyl)-2-(trifluoromethyl)benzoate
CID 159281950
Bis([2-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate);[3-methyl-4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 3-methyl-4-prop-2-enoylsulfanylbenzoate;[4-(2-methylprop-2-enoylsulfanyl)phenyl] 4-prop-2-enoylsulfanyl-2-(trifluoromethyl)benzoate
CID 159366459
Methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
CID 159904161
(1,1-Difluoro-1-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylnaphthalene-1-carboxylate;(1,1-difluoro-1-methoxysulfonylpropan-2-yl) 5-prop-1-en-2-ylnaphthalene-1-carboxylate;(4-methoxysulfonylphenyl) 2-methylprop-2-enoate;methyl 2-ethenylbenzenesulfonate;methyl 3-ethenylbenzenesulfonate;methyl 4-ethenylbenzenesulfonate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 6-prop-1-en-2-ylnaphthalene-2-carboxylate;(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 7-prop-1-en-2-ylnaphthalene-1-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 5-prop-1-en-2-ylnaphthalene-2-carboxylate;(1,1,1-trifluoro-3-methoxysulfonylpropan-2-yl) 7-prop-1-en-2-ylnaphthalene-2-carboxylate
CID 160342461
2-(Naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 160848862
5-[4-(2-Naphthalen-1-ylethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid;5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
CID 161277425

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 134240828) is 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)CC1CCCC(c2cc(C3CCCCC3)cc(C3CCCC(C(C)c4cc(OS(=O)(=O)c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc(C(C)C)c4S(=O)(=O)O)C3)c2S(=O)(=O)Oc2cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c2)C1.
What is the InChIKey of 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The InChIKey is QPEJLHDWGBXUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H122O17S5/c1-48(2)65-37-71(51(7)8)83(88(89)103-81-47-70(50(5)6)82(34-58(81)20)106(90,91)92)77(40-65)57(19)33-60-27-25-31-63(35-60)79-41-67(61-28-23-22-24-29-61)42-80(87(79)110(101,102)104-68-43-74(54(13)14)84(107(93,94)95)75(44-68)55(15)16)64-32-26-30-62(36-64)59(21)78-46-69(45-76(56(17)18)85(78)108(96,97)98)105-109(99,100)86-72(52(9)10)38-66(49(3)4)39-73(86)53(11)12/h34,37-57,59-64H,22-33,35-36H2,1-21H3,(H,90,91,92)(H,93,94,95)(H,96,97,98).
What are the key properties of 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 1612.26 g/mol, XLogP of 23.19, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[3-[5-cyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]sulfonyl-3-[3-[1-[3-propan-2-yl-2-sulfo-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyphenyl]ethyl]cyclohexyl]phenyl]cyclohexyl]propan-2-yl]-4,6-di(propan-2-yl)benzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 134240828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).