3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene

C135H143F6NO39S5 — CID 158115262

About 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene

3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene (PubChem CID 158115262) has the molecular formula C135H143F6NO39S5 and a molecular weight of 2677.92 g/mol. Its IUPAC name is 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene.

Molecular Properties

• Compound Name: 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene
• PubChem CID: 158115262
• Molecular Formula: C135H143F6NO39S5
• Molecular Weight: 2677.92 g/mol
• Exact Mass: 2675.77
• IUPAC Name: 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(CS(=O)(=O)c2cc(OC)c(OC)c(OC)c2)c1F.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(CS(=O)(=O)c2cccc(C(C)(C)C)c2)c1F.COc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2F)cc1F.COc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2F)cc1O.COc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H33FO6S.C28H31FO9S.C26H26F2O7S.C26H26FNO9S.C26H27FO8S/c1-29(2,3)21-9-8-10-22(17-21)37(31,32)18-23-20(13-14-24(33-4)27(23)30)12-11-19-15-25(34-5)28(36-7)26(16-19)35-6;1-32-21-11-10-18(9-8-17-12-22(33-2)27(37-6)23(13-17)34-3)20(26(21)29)16-39(30,31)19-14-24(35-4)28(38-7)25(15-19)36-5;1-31-21-11-9-18(14-20(21)27)36(29,30)15-19-17(8-10-22(32-2)25(19)28)7-6-16-12-23(33-3)26(35-5)24(13-16)34-4;1-33-21-11-9-18(14-20(21)28(29)30)38(31,32)15-19-17(8-10-22(34-2)25(19)27)7-6-16-12-23(35-3)26(37-5)24(13-16)36-4;1-31-21-11-9-18(14-20(21)28)36(29,30)15-19-17(8-10-22(32-2)25(19)27)7-6-16-12-23(33-3)26(35-5)24(13-16)34-4/h8-17H,18H2,1-7H3;8-15H,16H2,1-7H3;6-14H,15H2,1-5H3;6-14H,15H2,1-5H3;6-14,28H,15H2,1-5H3/b12-11-;9-8-;3*7-6-
• InChIKey: FQXQGMBZPCPZMQ-DLBHBAFCSA-N
• XLogP: 26.12
• TPSA: 474.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 52
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2677.92
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene?

The IUPAC name of 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene (CID 158115262) is 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene.

What is the SMILES notation for 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene?

The canonical SMILES for 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(CS(=O)(=O)c2cc(OC)c(OC)c(OC)c2)c1F.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(CS(=O)(=O)c2cccc(C(C)(C)C)c2)c1F.COc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2F)cc1F.COc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2F)cc1O.COc1ccc(S(=O)(=O)Cc2c(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc(OC)c2F)cc1[N+](=O)[O-].

What is the InChIKey of 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene?

The InChIKey is FQXQGMBZPCPZMQ-DLBHBAFCSA-N. The full InChI is InChI=1S/C29H33FO6S.C28H31FO9S.C26H26F2O7S.C26H26FNO9S.C26H27FO8S/c1-29(2,3)21-9-8-10-22(17-21)37(31,32)18-23-20(13-14-24(33-4)27(23)30)12-11-19-15-25(34-5)28(36-7)26(16-19)35-6;1-32-21-11-10-18(9-8-17-12-22(33-2)27(37-6)23(13-17)34-3)20(26(21)29)16-39(30,31)19-14-24(35-4)28(38-7)25(15-19)36-5;1-31-21-11-9-18(14-20(21)27)36(29,30)15-19-17(8-10-22(32-2)25(19)28)7-6-16-12-23(33-3)26(35-5)24(13-16)34-4;1-33-21-11-9-18(14-20(21)28(29)30)38(31,32)15-19-17(8-10-22(34-2)25(19)27)7-6-16-12-23(35-3)26(37-5)24(13-16)36-4;1-31-21-11-9-18(14-20(21)28)36(29,30)15-19-17(8-10-22(32-2)25(19)27)7-6-16-12-23(33-3)26(35-5)24(13-16)34-4/h8-17H,18H2,1-7H3;8-15H,16H2,1-7H3;6-14H,15H2,1-5H3;6-14H,15H2,1-5H3;6-14,28H,15H2,1-5H3/b12-11-;9-8-;3*7-6-.

What are the key properties of 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene?

3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene has a molecular weight of 2677.92 g/mol, XLogP of 26.12, 52 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-tert-butylphenyl)sulfonylmethyl]-2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-3-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;2-fluoro-1-methoxy-3-[(4-methoxy-3-nitrophenyl)sulfonylmethyl]-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene;5-[[2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylsulfonyl]-2-methoxyphenol;2-fluoro-1-methoxy-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-[(3,4,5-trimethoxyphenyl)sulfonylmethyl]benzene is sourced from PubChem (CID 158115262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).