About methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene
methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene (PubChem CID 161015999) has the molecular formula C51H56O5S2
and a molecular weight of 813.14 g/mol. Its IUPAC name is methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene.
Molecular Properties
| Compound Name | methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene |
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| PubChem CID | 161015999 |
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| Molecular Formula | C51H56O5S2 |
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| Molecular Weight | 813.14 g/mol |
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| Exact Mass | 812.36 |
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| IUPAC Name | methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene |
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| SMILES | C.Cc1ccc(OS(=O)c2ccc(C)cc2)cc1.Cc1ccc(Oc2cccc(C)c2)cc1.Cc1cccc(C)c1.Cc1cccc(OS(=O)c2cccc(C)c2)c1 |
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| InChI | InChI=1S/2C14H14O2S.C14H14O.C8H10.CH4/c1-11-3-7-13(8-4-11)16-17(15)14-9-5-12(2)6-10-14;1-11-5-3-7-13(9-11)16-17(15)14-8-4-6-12(2)10-14;1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14;1-7-4-3-5-8(2)6-7;/h2*3-10H,1-2H3;3-10H,1-2H3;3-6H,1-2H3;1H4 |
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| InChIKey | TXSRMQOXGYKOAG-UHFFFAOYSA-N |
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| XLogP | 13.85 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 813.14 |
| LogP ≤ 5 | 13.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene?
The IUPAC name of methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene (CID 161015999) is methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene.
What is the SMILES notation for methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene?
The canonical SMILES for methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene is C.Cc1ccc(OS(=O)c2ccc(C)cc2)cc1.Cc1ccc(Oc2cccc(C)c2)cc1.Cc1cccc(C)c1.Cc1cccc(OS(=O)c2cccc(C)c2)c1.
What is the InChIKey of methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene?
The InChIKey is TXSRMQOXGYKOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14O2S.C14H14O.C8H10.CH4/c1-11-3-7-13(8-4-11)16-17(15)14-9-5-12(2)6-10-14;1-11-5-3-7-13(9-11)16-17(15)14-8-4-6-12(2)10-14;1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14;1-7-4-3-5-8(2)6-7;/h2*3-10H,1-2H3;3-10H,1-2H3;3-6H,1-2H3;1H4.
What are the key properties of methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene?
methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene has a molecular weight of 813.14 g/mol, XLogP of 13.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene is sourced from PubChem (CID 161015999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).