1,2-Bis(methanesulfonamido)benzene
Basic information
- CAS
7596-80-7- Standard SMILES
CS(=O)(=O)Nc1ccccc1NS(C)(=O)=O- InChIKey
BYZJRLRCNOECEV-UHFFFAOYSA-N- Molecular formula
- C8H12N2O4S2
- Average molar mass
- 264.3 g/mol
- Monoisotopic mass
- 264.02384922
Names & identifiers
- Preferred name
- 1,2-Bis(methanesulfonamido)benzene
- IUPAC
- N-[2-(methanesulfonamido)phenyl]methanesulfonamide
- English name
- 1,2-Bis(methanesulfonamido)benzene
- Molecular formula
- C8H12N2O4S2
- Molecular weight
- 264.32
Names & synonyms
1,2-Bis(methanesulfonamido)benzene7596-80-7N,N'-(1,2-Phenylene)dimethanesulfonamideN-[2-(methanesulfonamido)phenyl]methanesulfonamideN-{2-[(methylsulfonyl)amino]phenyl}methanesulfonamide(methylsulfonyl){2-[(methylsulfonyl)amino]phenyl}amineN-(2-methanesulfonamidophenyl)methanesulfonamideNSC18794Maybridge1_000065MixCom1_000109Oprea1_744705Oprea1_819222
Show more names
N,N′-(1,2-Phenylene)dimethanesulfonamideMethanesulfonamide,N,N'-1,2-phenylenebis-N,N′-(1,2-Phenylene)dimethanesulfonamide
MLS001111129SCHEMBL157836SCHEMBL2068498CHEMBL1702980SCHEMBL29904739DTXSID90997319HMS2777F21CCG-46362
Database identifiers
- CAS
7596-80-7- PubChem CID
- 227307
- DTXSID
DTXSID90997319- ChEMBL
CHEMBL1702980- Nikkaji
- J1.121.563G
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 376
Experimental & physicochemical properties
Solubility>39.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 211 · 211-214°C
- Boiling point
- 423.5 · 423.5±55.0 °C(Predicted)
- Density
- 1.551 · 1.551±0.06 g/cm3(Predicted)
- form
- solid
- pka
- 7.98 · 7.98±0.10(Predicted)
- InChI
- 1S/C8H12N2O4S2/c1-15(11,12)9-7-5-3-4-6-8(7)10-16(2,13)14/h3-6,9-10H,1-2H3
- InChIKey
- BYZJRLRCNOECEV-UHFFFAOYSA-N
- SMILES
- O=S(NC1=C(C=CC=C1)NS(=O)(C)=O)(C)=O
- UNSPSC Code
- 12352200 · 12352200
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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