Completing data — usually done within a minute
Basic information
- CAS
82649-17-0- Standard SMILES
O=C1NS(=O)(=O)c2cccc([N+](=O)[O-])c21- InChIKey
RFHXJNKBDRTECE-UHFFFAOYSA-N- Molecular formula
- C7H4N2O5S
- Average molar mass
- 228.18 g/mol
- Monoisotopic mass
- 227.98409223
Names & identifiers
- Preferred name
- 4-Nitro-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
- IUPAC
- 4-nitro-1,1-dioxo-1,2-benzothiazol-3-one
Names & synonyms
82649-17-04-Nitro-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trioneDTXSID20618181RefChem:294981DTXCID205689354-nitro-1,1-dioxo-1,2-benzothiazol-3-one4-nitro-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione1,2-Benzisothiazol-3(2H)-one, 4-nitro-, 1,1-dioxidep-NitrosaccharinSCHEMBL4945188SCHEMBL30834919RFHXJNKBDRTECE-UHFFFAOYSA-N
Show more names
HDA64917EN300-74389864-nitro-2H-1,2-benzisothiazol-3-one 1,1-dioxide4-Nitro-1,2-benzoisothiazol-3(2H)-one-1,1-dioxideZ38245364524-?Nitro-?1,?2-?benzisothiazol-?3(2H)?-?one 1,?1-?dioxide
Database identifiers
- CAS
82649-17-0- PubChem CID
- 21794366
- DTXSID
DTXSID20618181- EC Number
- 876-322-8
Properties
Computed structural propertiesFilling in
- XLogP
- 0.2
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 406
Chemistry & industry
Suppliers1 total
宝欧信特生物科技(苏州)有限公司51288865780 · [email protected]
Related reactions
5 records
Compound notes
Loading…