1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

C191H254O14S5 — CID 160505763

IUPAC1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)/C=C/C1=C(C)C(=O)CCC1(C)C.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C)/C=C/C1=C(C)CCCC1(C)C.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=O)CC(C1=C(C)C(=O)CCC1(C)C)S(=O)(=O)c1ccc(C)cc1.CC1=C(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)CCC1.Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C54H72O4S2.C40H52O2.C40H56.C32H40O4S.C17H24O2S.C8H10O2S/c1-39(21-15-23-43(5)37-49(51-45(7)25-17-35-53(51,9)10)59(55,56)47-31-27-41(3)28-32-47)19-13-14-20-40(2)22-16-24-44(6)38-50(52-46(8)26-18-36-54(52,11)12)60(57,58)48-33-29-42(4)30-34-48;1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10;1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10;1-23(11-8-9-12-26(4)22-33)13-10-14-25(3)21-30(31-27(5)29(34)19-20-32(31,6)7)37(35,36)28-17-15-24(2)16-18-28;1-13-7-9-15(10-8-13)20(18,19)12-16-14(2)6-5-11-17(16,3)4;1-7-3-5-8(6-4-7)11(2,9)10/h13-16,19-24,27-34,49-50H,17-18,25-26,35-38H2,1-12H3;11-24H,25-28H2,1-10H3;11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3;8-18,22,30H,19-21H2,1-7H3;7-10H,5-6,11-12H2,1-4H3;3-6H,1-2H3/b14-13+,21-15?,22-16?,39-19+,40-20+,43-23?,44-24?;12-11+,17-13?,18-14?,23-21+,24-22+,29-15+,30-16+,31-19?,32-20?;12-11+,19-13?,20-14?,27-25+,28-26+,31-17+,32-18+,33-21?,34-22?;9-8+,13-10?,23-11+,25-14?,26-12+;;
InChIKeyQSJNKXDNENTFLQ-BHXKZZNFSA-N
MW2934.45 g/mol
LogP51.22
Rot. Bonds50

About 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 160505763) has the molecular formula C191H254O14S5 and a molecular weight of 2934.45 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
PubChem CID160505763
Molecular FormulaC191H254O14S5
Molecular Weight2934.45 g/mol
Exact Mass2931.78
IUPAC Name1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)/C=C/C1=C(C)C(=O)CCC1(C)C.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C)/C=C/C1=C(C)CCCC1(C)C.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=O)CC(C1=C(C)C(=O)CCC1(C)C)S(=O)(=O)c1ccc(C)cc1.CC1=C(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)CCC1.Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C54H72O4S2.C40H52O2.C40H56.C32H40O4S.C17H24O2S.C8H10O2S/c1-39(21-15-23-43(5)37-49(51-45(7)25-17-35-53(51,9)10)59(55,56)47-31-27-41(3)28-32-47)19-13-14-20-40(2)22-16-24-44(6)38-50(52-46(8)26-18-36-54(52,11)12)60(57,58)48-33-29-42(4)30-34-48;1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10;1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10;1-23(11-8-9-12-26(4)22-33)13-10-14-25(3)21-30(31-27(5)29(34)19-20-32(31,6)7)37(35,36)28-17-15-24(2)16-18-28;1-13-7-9-15(10-8-13)20(18,19)12-16-14(2)6-5-11-17(16,3)4;1-7-3-5-8(6-4-7)11(2,9)10/h13-16,19-24,27-34,49-50H,17-18,25-26,35-38H2,1-12H3;11-24H,25-28H2,1-10H3;11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3;8-18,22,30H,19-21H2,1-7H3;7-10H,5-6,11-12H2,1-4H3;3-6H,1-2H3/b14-13+,21-15?,22-16?,39-19+,40-20+,43-23?,44-24?;12-11+,17-13?,18-14?,23-21+,24-22+,29-15+,30-16+,31-19?,32-20?;12-11+,19-13?,20-14?,27-25+,28-26+,31-17+,32-18+,33-21?,34-22?;9-8+,13-10?,23-11+,25-14?,26-12+;;
InChIKeyQSJNKXDNENTFLQ-BHXKZZNFSA-N
XLogP51.22
TPSA238.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms210
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002934.45
LogP ≤ 551.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The IUPAC name of 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 160505763) is 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The canonical SMILES for 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is CC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C)/C=C/C1=C(C)C(=O)CCC1(C)C.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)/C=C/C1=C(C)CCCC1(C)C)/C=C/C1=C(C)CCCC1(C)C.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=CC=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1.CC(=CC=C/C(C)=C/C=C/C=C(\C)C=O)CC(C1=C(C)C(=O)CCC1(C)C)S(=O)(=O)c1ccc(C)cc1.CC1=C(CS(=O)(=O)c2ccc(C)cc2)C(C)(C)CCC1.Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The InChIKey is QSJNKXDNENTFLQ-BHXKZZNFSA-N. The full InChI is InChI=1S/C54H72O4S2.C40H52O2.C40H56.C32H40O4S.C17H24O2S.C8H10O2S/c1-39(21-15-23-43(5)37-49(51-45(7)25-17-35-53(51,9)10)59(55,56)47-31-27-41(3)28-32-47)19-13-14-20-40(2)22-16-24-44(6)38-50(52-46(8)26-18-36-54(52,11)12)60(57,58)48-33-29-42(4)30-34-48;1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10;1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10;1-23(11-8-9-12-26(4)22-33)13-10-14-25(3)21-30(31-27(5)29(34)19-20-32(31,6)7)37(35,36)28-17-15-24(2)16-18-28;1-13-7-9-15(10-8-13)20(18,19)12-16-14(2)6-5-11-17(16,3)4;1-7-3-5-8(6-4-7)11(2,9)10/h13-16,19-24,27-34,49-50H,17-18,25-26,35-38H2,1-12H3;11-24H,25-28H2,1-10H3;11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3;8-18,22,30H,19-21H2,1-7H3;7-10H,5-6,11-12H2,1-4H3;3-6H,1-2H3/b14-13+,21-15?,22-16?,39-19+,40-20+,43-23?,44-24?;12-11+,17-13?,18-14?,23-21+,24-22+,29-15+,30-16+,31-19?,32-20?;12-11+,19-13?,20-14?,27-25+,28-26+,31-17+,32-18+,33-21?,34-22?;9-8+,13-10?,23-11+,25-14?,26-12+;;.
What are the key properties of 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 2934.45 g/mol, XLogP of 51.22, 50 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonylbenzene;1-methyl-4-[(7E,9E,11E)-3,7,12,16-tetramethyl-18-(4-methylphenyl)sulfonyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15-heptaenyl]sulfonylbenzene;1-methyl-4-[(2,6,6-trimethylcyclohexen-1-yl)methylsulfonyl]benzene;(2E,4E,6E)-2,7,11-trimethyl-13-(4-methylphenyl)sulfonyl-13-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)trideca-2,4,6,8,10-pentaenal;1,3,3-trimethyl-2-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;2,4,4-trimethyl-3-[(1E,7E,9E,11E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 160505763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).