1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene
C64H72O7S3 — CID 159315322
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1ccc(S(=O)(=O)c2cccc(C)c2C)cc1C.Cc1cccc(Oc2cccc(C)c2C)c1C.Cc1cccc(S(=O)(=O)c2cccc(C)c2C)c1C
InChIInChI=1S/3C16H18O2S.C16H18O/c1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-7-5-9-15(13(11)3)19(17,18)16-10-6-8-12(2)14(16)4;1-11-8-9-15(10-13(11)3)19(17,18)16-7-5-6-12(2)14(16)4;1-11-7-5-9-15(13(11)3)17-16-10-6-8-12(2)14(16)4/h3*5-10H,1-4H3;5-10H,1-4H3
InChIKeyLDBHABRYBHLEBJ-UHFFFAOYSA-N
MW1049.47 g/mol
LogP15.97
Rot. Bonds8
About 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene
1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene (PubChem CID 159315322) has the molecular formula C64H72O7S3 and a molecular weight of 1049.47 g/mol. Its IUPAC name is 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene.
Molecular Properties
| Compound Name | 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene |
|---|---|
| PubChem CID | 159315322 |
| Molecular Formula | C64H72O7S3 |
| Molecular Weight | 1049.47 g/mol |
| Exact Mass | 1048.44 |
| IUPAC Name | 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene |
| SMILES | Cc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1ccc(S(=O)(=O)c2cccc(C)c2C)cc1C.Cc1cccc(Oc2cccc(C)c2C)c1C.Cc1cccc(S(=O)(=O)c2cccc(C)c2C)c1C |
| InChI | InChI=1S/3C16H18O2S.C16H18O/c1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-7-5-9-15(13(11)3)19(17,18)16-10-6-8-12(2)14(16)4;1-11-8-9-15(10-13(11)3)19(17,18)16-7-5-6-12(2)14(16)4;1-11-7-5-9-15(13(11)3)17-16-10-6-8-12(2)14(16)4/h3*5-10H,1-4H3;5-10H,1-4H3 |
| InChIKey | LDBHABRYBHLEBJ-UHFFFAOYSA-N |
| XLogP | 15.97 |
| TPSA | 111.65 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1049.47 |
| LogP ≤ 5 | 15.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene?
The IUPAC name of 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene (CID 159315322) is 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene.
What is the SMILES notation for 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene?
The canonical SMILES for 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene is Cc1ccc(S(=O)(=O)c2ccc(C)c(C)c2)cc1C.Cc1ccc(S(=O)(=O)c2cccc(C)c2C)cc1C.Cc1cccc(Oc2cccc(C)c2C)c1C.Cc1cccc(S(=O)(=O)c2cccc(C)c2C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene?
The InChIKey is LDBHABRYBHLEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H18O2S.C16H18O/c1-11-5-7-15(9-13(11)3)19(17,18)16-8-6-12(2)14(4)10-16;1-11-7-5-9-15(13(11)3)19(17,18)16-10-6-8-12(2)14(16)4;1-11-8-9-15(10-13(11)3)19(17,18)16-7-5-6-12(2)14(16)4;1-11-7-5-9-15(13(11)3)17-16-10-6-8-12(2)14(16)4/h3*5-10H,1-4H3;5-10H,1-4H3.
What are the key properties of 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene?
1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene has a molecular weight of 1049.47 g/mol, XLogP of 15.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenoxy)-2,3-dimethylbenzene;1-(2,3-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;1-(3,4-dimethylphenyl)sulfonyl-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene is sourced from PubChem (CID 159315322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159315322 — identifiers, structure, computed properties (public domain)
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