S-(4-nitrophenyl) benzenecarbothioate
Basic information
- CAS
1219-32-5- Standard SMILES
O=C(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1- InChIKey
CSARWURZOJYTME-UHFFFAOYSA-N- Molecular formula
- C13H9NO3S
- Average molar mass
- 259.28 g/mol
- Monoisotopic mass
- 259.03031432
Names & identifiers
- Preferred name
- S-(4-nitrophenyl) benzenecarbothioate
- IUPAC
- S-(4-nitrophenyl) benzenecarbothioate
Names & synonyms
1219-32-5S-(4-nitrophenyl) benzenecarbothioateNSC171712S-(4-nitrophenyl) benzothioateDTXSID50305815NSC-171712Thiobenzoic acid S-(4-nitro-phenyl) ester
Database identifiers
- CAS
1219-32-5- PubChem CID
- 299241
- DTXSID
DTXSID50305815- Nikkaji
- J479.948H
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 302
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
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Related reactions
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Compound notes
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