Basic information
- CAS
51762-93-7- Standard SMILES
NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O- InChIKey
NECFGXHWUOZZSE-UHFFFAOYSA-N- Molecular formula
- C14H9NO4S
- Average molar mass
- 287.29 g/mol
- Monoisotopic mass
- 287.02522894
Names & identifiers
- Preferred name
- 9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide
- IUPAC
- 9,10,10-trioxothioxanthene-3-carboxamide
- English name
- 9-OXO-9H-THIOXANTHENE-3-CARBOXAMIDE 10,10-DIOXIDE
- Molecular formula
- C14H9NO4S
- Molecular weight
- 287.29
Names & synonyms
51762-93-79-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide9,10,10-trioxothioxanthene-3-carboxamide9,10,10-Trioxo-9H-10lambda6-thioxanthene-3-carboxamideMLS0007567299-Oxo-9H-thioxanthene-3-carboxamide10,10-dioxide5,5,10-trioxodibenzo[b,e]thiin-3-carboxamideNSC689002Enamine_005450CHEMBL356803orb3022499SCHEMBL10850538
Show more names
LABOTEST-BB LT001600549H-Thioxanthene-3-carboxamide, 9-oxo-, 10,10-dioxide
DTXSID50327815TPL0575NECFGXHWUOZZSE-UHFFFAOYSA-NHMS1409H16HMS2886N17SBB057349AKOS0001194363-Carbamoylthioxanthone-10,10-dioxide
Database identifiers
- CAS
51762-93-7- PubChem CID
- 390891
- DTXSID
DTXSID50327815- ChEMBL
CHEMBL356803
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 536
Physicochemical properties
- Melting point
- 290 · 290-292 °C(lit.)
- Boiling point
- 556.9 · 556.9±49.0 °C(Predicted)
- Density
- 1.529 · 1.529±0.06 g/cm3(Predicted)
- pka
- 14.5 · 14.50±0.20(Predicted)
- WGK Germany
- 3 · 3
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
- 3
Chemistry & industry
Suppliers4 total
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
3 records
Compound notes
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