About disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide
disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide (PubChem CID 158536687) has the molecular formula C48H32Cl4F2Na2O14S5
and a molecular weight of 1218.89 g/mol. Its IUPAC name is disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide.
Molecular Properties
| Compound Name | disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide |
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| PubChem CID | 158536687 |
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| Molecular Formula | C48H32Cl4F2Na2O14S5 |
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| Molecular Weight | 1218.89 g/mol |
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| Exact Mass | 1215.89 |
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| IUPAC Name | disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide |
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| SMILES | O=S(=O)([O-])c1cc(S(=O)(=O)c2c[c-]c(Cl)cc2)ccc1Cl.O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1.O=S(=O)=O.Oc1ccc(-c2ccc(O)cc2)cc1.[Na+].[Na+] |
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| InChI | InChI=1S/C12H7Cl2O5S2.C12H8Cl2O2S.C12H8F2O2S.C12H10O2.2Na.O3S/c13-8-1-3-9(4-2-8)20(15,16)10-5-6-11(14)12(7-10)21(17,18)19;2*13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;;1-4(2)3/h1,3-7H,(H,17,18,19);2*1-8H;1-8,13-14H;;;/q-1;;;;2*+1;/p-1 |
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| InChIKey | AJYLWVAJPFWEIQ-UHFFFAOYSA-M |
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| XLogP | 4.92 |
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| TPSA | 251.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 75 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1218.89 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Analyze disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide with MolForge
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Frequently Asked Questions
What is the IUPAC name of disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide?
The IUPAC name of disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide (CID 158536687) is disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide.
What is the SMILES notation for disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide?
The canonical SMILES for disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide is O=S(=O)([O-])c1cc(S(=O)(=O)c2c[c-]c(Cl)cc2)ccc1Cl.O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=S(=O)(c1ccc(F)cc1)c1ccc(F)cc1.O=S(=O)=O.Oc1ccc(-c2ccc(O)cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide?
The InChIKey is AJYLWVAJPFWEIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7Cl2O5S2.C12H8Cl2O2S.C12H8F2O2S.C12H10O2.2Na.O3S/c13-8-1-3-9(4-2-8)20(15,16)10-5-6-11(14)12(7-10)21(17,18)19;2*13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;;;1-4(2)3/h1,3-7H,(H,17,18,19);2*1-8H;1-8,13-14H;;;/q-1;;;;2*+1;/p-1.
What are the key properties of disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide?
disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide has a molecular weight of 1218.89 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-chloro-5-(4-chlorobenzene-5-id-1-yl)sulfonylbenzenesulfonate;1-chloro-4-(4-chlorophenyl)sulfonylbenzene;1-fluoro-4-(4-fluorophenyl)sulfonylbenzene;4-(4-hydroxyphenyl)phenol;sulfur trioxide is sourced from PubChem (CID 158536687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).