2-Nitro-4-(phenylmethanesulfinyl)aniline
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Basic information
- CAS
54029-55-9- Standard SMILES
Nc1ccc(S(=O)Cc2ccccc2)cc1[N+](=O)[O-]- InChIKey
UQWBCYRXJLVETQ-UHFFFAOYSA-N- Molecular formula
- C13H12N2O3S
- Average molar mass
- 276.31 g/mol
- Monoisotopic mass
- 276.05686324
Names & identifiers
- Preferred name
- 2-Nitro-4-(phenylmethanesulfinyl)aniline
- IUPAC
- 4-benzylsulfinyl-2-nitroaniline
Names & synonyms
54029-55-92-Nitro-4-(phenylmethanesulfinyl)anilineSCHEMBL11532382DTXSID60612481UQWBCYRXJLVETQ-UHFFFAOYSA-N1-amino-2-nitro-4-benzylsulfinylbenzene
Database identifiers
- CAS
54029-55-9- PubChem CID
- 21328043
- DTXSID
DTXSID60612481
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 339
Related reactions
6 records
Compound notes
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