Basic information
- CAS
61081-32-1- Standard SMILES
Cc1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
ONALOSSDMHSJLB-UHFFFAOYSA-N- Molecular formula
- C14H13NO4S
- Average molar mass
- 291.32 g/mol
- Monoisotopic mass
- 291.0565289
Names & identifiers
- Preferred name
- 1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
- IUPAC
- 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
Names & synonyms
61081-32-11-methyl-4-[(4-nitrobenzyl)sulfonyl]benzene1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene1-Methyl-4-((4-nitrobenzyl)sulfonyl)benzeneMFCD000247861-METHYL-4-[(4-NITROPHENYL)METHANESULFONYL]BENZENE4-methylphenyl 4-nitrobenzyl sulfoneMLS001207915SMR0005147331-methyl-4-(4-nitrobenzyl)sulfonyl-benzene4-Methyl-1-[[[4-Nitrophenyl]methyl]sulfonyl]benzene4-methyl-1-{[(4-nitrophenyl)methyl]sulfonyl}benzene
Show more names
cid_800082SCHEMBL3381147CHEMBL1528390BDBM73881DTXSID60355422ONALOSSDMHSJLB-UHFFFAOYSA-NHMS2849I12ALBB-023105
Database identifiers
- CAS
61081-32-1- PubChem CID
- 800082
- DTXSID
DTXSID60355422- ChEMBL
CHEMBL1528390- Nikkaji
- J3.186.732K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 421
Experimental & physicochemical properties
Solubility<0.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
8 records
Compound notes
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