2-Nitrophenyl 4-methylbenzenesulfonate
Basic information
- CAS
1226-48-8- Standard SMILES
Cc1ccc(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])cc1- InChIKey
QTBPIGIEYBYSPR-UHFFFAOYSA-N- Molecular formula
- C13H11NO5S
- Average molar mass
- 293.3 g/mol
- Monoisotopic mass
- 293.03579362
Overview
See also: Toluene-4-sulfonic acid 2-nitro-phenyl ester (annotation moved to).
Names & identifiers
- Preferred name
- 2-Nitrophenyl 4-methylbenzenesulfonate
- IUPAC
- (2-nitrophenyl) 4-methylbenzenesulfonate
Names & synonyms
2-Nitrophenyl 4-methylbenzenesulfonateRefChem:4772131226-48-8p-Toluenesulfonic acid, o-nitrophenyl ester2-nitrophenyl 4-methylbenzene-1-sulfonate(2-nitrophenyl) 4-methylbenzenesulfonateMLS002637951o-Nitrophenyl tosylateBRN 2703166AI3-037404-Methylbenzenesulfonic acid 2-nitrophenyl esterBenzenesulfonic acid, 4-methyl-, 2-nitrophenyl ester
Show more names
SCHEMBL660755o-nitrophenyl o-toluenesulfonateCHEMBL21334732-Nitrophenyl 4-toluenesulfonateDTXSID30153659NSC6906HMS3080M23NSC 6906
Database identifiers
- CAS
1226-48-8- PubChem CID
- 94891
- DTXSID
DTXSID30153659- ChEMBL
CHEMBL2133473- Nikkaji
- J62.922G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 431
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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