About 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene (PubChem CID 68671901) has the molecular formula C29H23F3N2O7S2-2
and a molecular weight of 632.64 g/mol. Its IUPAC name is 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene.
Molecular Properties
| Compound Name | 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene |
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| PubChem CID | 68671901 |
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| Molecular Formula | C29H23F3N2O7S2-2 |
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| Molecular Weight | 632.64 g/mol |
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| Exact Mass | 632.09 |
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| IUPAC Name | 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene |
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| SMILES | COC(=O)c1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(F)(F)F)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-] |
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| InChI | InChI=1S/C29H25F3N2O7S2/c1-18-4-8-20(9-5-18)33(42(36)37)26-14-12-22(16-24(26)28(35)40-3)41-23-13-15-27(25(17-23)29(30,31)32)34(43(38)39)21-10-6-19(2)7-11-21/h4-17H,1-3H3,(H,36,37)(H,38,39)/p-2 |
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| InChIKey | XNZRJVWCPLWGKH-UHFFFAOYSA-L |
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| XLogP | 6.77 |
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| TPSA | 122.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.64 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene (CID 68671901) is 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene is COC(=O)c1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)[O-])c(C(F)(F)F)c2)ccc1N(c1ccc(C)cc1)S(=O)[O-].
What is the InChIKey of 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene?
The InChIKey is XNZRJVWCPLWGKH-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H25F3N2O7S2/c1-18-4-8-20(9-5-18)33(42(36)37)26-14-12-22(16-24(26)28(35)40-3)41-23-13-15-27(25(17-23)29(30,31)32)34(43(38)39)21-10-6-19(2)7-11-21/h4-17H,1-3H3,(H,36,37)(H,38,39)/p-2.
What are the key properties of 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene?
2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene has a molecular weight of 632.64 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-1-(4-methyl-N-sulfinatoanilino)-4-[4-(4-methyl-N-sulfinatoanilino)-3-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 68671901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).