Benzenesulfonic acid, 4-methyl-, 4-nitrophenyl ester
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Basic information
- CAS
1153-45-3- Standard SMILES
Cc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
DOXAGUPGJPEQFP-UHFFFAOYSA-N- Molecular formula
- C13H11NO5S
- Average molar mass
- 293.3 g/mol
- Monoisotopic mass
- 293.03579362
Overview
See also: 4-Nitrophenyl P-toluenesulfonate (annotation moved to).
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-methyl-, 4-nitrophenyl ester
- IUPAC
- (4-nitrophenyl) 4-methylbenzenesulfonate
- English name
- 1-(3-SULFO-4-PHENOXY)-PHENYL-3-HEPTADECYL-4-ISOPROPYL-PYRAZOLINE-5-ONE
- Molecular formula
- C13H11NO5S
- Molecular weight
- 293.3
Names & synonyms
Benzenesulfonic acid, 4-methyl-, 4-nitrophenyl esterRefChem:5646541153-45-34-nitrophenyl 4-methylbenzene-1-sulfonate4-nitrophenyl 4-methylbenzenesulfonate4-Nitrophenyl tosylate(4-nitrophenyl) 4-methylbenzenesulfonatep-Toluenesulfonic acid, p-nitrophenyl ester1-(3-SULFO-4-PHENOXY)-PHENYL-3-HEPTADECYL-4-ISOPROPYL-PYRAZOLINE-5-ONE4-nitrophenyl 4-toluenesulfonatep-Nitrophenyl tosylatePhenol, p-nitro-, p-toluenesulfonate
Show more names
NSC 11354Nitrophenyl P-Toluenesulfonatep-Nitrophenyl p-methylbenzenesulfonate1-Methyl-4-(4-nitrophenoxy)sulfonyl-benzeneBenzenesulfonic acid,4-Methyl-, 4-nitrophenyl ester1-(4-PHENOXY-3-SULFOPHENYL)-3-HEPTADECYL-4-ISOPROPYL-2-PYRAZOLIN-5-ONE
BRN 2390365AI3-03742p-nitrophenyl p-toluenesulfonateSCHEMBL1061125DTXSID00151041DOXAGUPGJPEQFP-UHFFFAOYSA-Np-nitrophenyl p-toluene sulphonateNSC11354
Database identifiers
- CAS
1153-45-3- PubChem CID
- 94970
- DTXSID
DTXSID00151041- Nikkaji
- J293.896K
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- 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
- 423
Physicochemical properties
- Melting point
- 98 ℃ · 98℃ (ethanol )
- Boiling point
- 469.4 · 469.4±45.0 °C(Predicted)
- Density
- 1.388 · 1.388±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 335 · H335-H318-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H335-H318-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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