Basic information
- CAS
887129-69-3- Standard SMILES
O=C(O)c1ccc(N2CCCCS2(=O)=O)cc1Cl- InChIKey
LUIBZWXZBWILST-UHFFFAOYSA-N- Molecular formula
- C11H12ClNO4S
- Average molar mass
- 289.74 g/mol
- Monoisotopic mass
- 289.0175567
Names & identifiers
- Preferred name
- 2-Chloro-4-(1,1-dioxido-1,2-thiazinan-2-yl)benzoic acid
- IUPAC
- 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoic acid
- English name
- 2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoic acid
- Molecular formula
- C11H12ClNO4S
- Molecular weight
- 289.74
Names & synonyms
887129-69-32-chloro-4-(1,1-dioxido-1,2-thiazinan-2-yl)benzoic acid2-chloro-4-(1,1-dioxothiazinan-2-yl)benzoic acid2-chloro-4-(1,1-dioxo-1lambda6,2-thiazinan-2-yl)benzoic acid2-chloro-4-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid2-CHLORO-4-(1,1-DIOXO-1??,2-THIAZINAN-2-YL)BENZOIC ACIDMFCD092617952-chloro-4-(1,1-dioxo-1SCHEMBL15668570MKB12969STK643777AKOS002364387
Show more names
Benzoic acid, 2-chloro-4-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)-
VS-02715CS-0236457G55944EN300-17100472-chloro-4-(1,1-dioxo-1|E?,2-thiazinan-2-yl)benzoic acid2-chloro-4-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzoic acid
Database identifiers
- CAS
887129-69-3- PubChem CID
- 16642521
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 419
Physicochemical properties
- Boiling point
- 504 · 504.0±60.0 °C(Predicted)
- Density
- 1.503 · 1.503±0.06 g/cm3(Predicted)
- pka
- 2.69 · 2.69±0.25(Predicted)
Chemistry & industry
Suppliers5 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
PRINCETON[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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