Basic information
- CAS
58261-80-6- Standard SMILES
O=C(Cl)c1cccc(S(=O)(=O)O)c1- InChIKey
WRHCKIKUFJDDPK-UHFFFAOYSA-N- Molecular formula
- C7H5ClO4S
- Average molar mass
- 220.63 g/mol
- Monoisotopic mass
- 219.9597075
Names & identifiers
- Preferred name
- m-(Chlorocarbonyl)benzenesulphonic acid
- IUPAC
- 3-carbonochloridoylbenzenesulfonic acid
- English name
- m-(chlorocarbonyl)benzenesulphonic acid
- Molecular formula
- C7H5ClO4S
- Molecular weight
- 220.63
Names & synonyms
m-(Chlorocarbonyl)benzenesulphonic acid58261-80-63-carbonochloridoylbenzenesulfonic acid3-(chlorocarbonyl)benzenesulfonic acidEINECS 261-192-1M-(CHLOROCARBONYL)BENZENESULFONIC ACIDZX2EC6XQ3KSCHEMBL6724747DTXSID10206990WRHCKIKUFJDDPK-UHFFFAOYSA-N3-(Chlorocarbonyl)benzene-1-sulfonic acidBenzenesulfonic acid, 3-(chlorocarbonyl)-
Show more names
3-Chloroformylbenzenesulfonic acid3-chlorocarbonyl-benzenesulfonic acid
DB-308161NS00033893
Database identifiers
- CAS
58261-80-6- PubChem CID
- 94009
- DTXSID
DTXSID10206990- UNII
- ZX2EC6XQ3K
- EC Number
- 261-192-1
- Nikkaji
- J296.915G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 292
Physicochemical properties
- Melting point
- 45 °C · 45 °C
- Density
- 1.591 · 1.591±0.06 g/cm3(Predicted)
- pka
- -1.01 · -1.01±0.18(Predicted)
- FDA UNII
- 2 EC6XQ3K · ZX2EC6XQ3K
Chemistry & industry
Suppliers3 total
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
南京协诺生物技术有限公司025-84112752 13805181430 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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