3-Phenylsulphonylbenzenesulphonic acid
Basic information
- CAS
63113-57-5- Standard SMILES
O=S(=O)(O)c1cccc(S(=O)(=O)c2ccccc2)c1- InChIKey
GHLWVGNAUAHTLR-UHFFFAOYSA-N- Molecular formula
- C12H10O5S2
- Average molar mass
- 298.3 g/mol
- Monoisotopic mass
- 297.99696576
Names & identifiers
- Preferred name
- 3-Phenylsulphonylbenzenesulphonic acid
- IUPAC
- 3-(benzenesulfonyl)benzenesulfonic acid
- English name
- 3-phenylsulphonylbenzenesulphonic acid
- Molecular formula
- C12H10O5S2
- Molecular weight
- 298.33
Names & synonyms
63113-57-53-(phenylsulfonyl)benzenesulfonic acid3-Phenylsulphonylbenzenesulphonic acidF72EAJ8RSM3-PHENYLSULFONYLBENZENESULFONIC ACID3-(benzenesulfonyl)benzenesulfonic acidEINECS 263-863-43-(benzenesulfonyl)benzene-1-sulfonic acidUNII-F72EAJ8RSMSCHEMBL415483SCHEMBL31540998DTXSID70212451
Show more names
GHLWVGNAUAHTLR-UHFFFAOYSA-NBenzenesulfonic acid, 3-(phenylsulfonyl)-M-PHENYLSULFONYLBENZENESULFONIC ACIDDB-315593NS00088007H59805
Database identifiers
- CAS
63113-57-5- PubChem CID
- 113013
- DTXSID
DTXSID70212451- UNII
- F72EAJ8RSM
- EC Number
- 263-863-4
- Nikkaji
- J307.198G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 491
Physicochemical properties
- Density
- 1.487 · 1.487±0.06 g/cm3(Predicted)
- pka
- -1.13 · -1.13±0.30(Predicted)
- FDA UNII
- 72 EAJ8RSM · F72EAJ8RSM
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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