1,4,5,6,7,16,17,18,19,19,20,20-Dodecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-sulfonic acid
Basic information
- CAS
16479-21-3- Standard SMILES
O=[N+]([O-])c1cc2c(cc1S(=O)(=O)O)C1C(C3C2C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl- InChIKey
BCPWEHMVDWTVEJ-UHFFFAOYSA-N- Molecular formula
- C20H7Cl12NO5S
- Average molar mass
- 798.8 g/mol
- Monoisotopic mass
- 792.630726
Names & identifiers
- Preferred name
- 1,4,5,6,7,16,17,18,19,19,20,20-Dodecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-sulfonic acid
- IUPAC
- 1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-nitrohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene-11-sulfonic acid
Names & synonyms
NSC27072316479-21-3DTXSID00330536NSC-2707231,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-11-nitro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene-10-sulfonic acid
Database identifiers
- CAS
16479-21-3- PubChem CID
- 430302
- DTXSID
DTXSID00330536
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,410
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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