(3aS,6S,7aS)-8,8-Dimethylhexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide
Basic information
- CAS
108448-77-7- Standard SMILES
CC1(C)[C@H]2CC[C@]13CS(=O)(=O)N[C@H]3C2- InChIKey
DPJYJNYYDJOJNO-OYNCUSHFSA-N- Molecular formula
- C10H17NO2S
- Average molar mass
- 215.31 g/mol
- Monoisotopic mass
- 215.09799996
Overview
See also: (+)-10,2-Camphorsultam (annotation moved to).
Names & identifiers
- Preferred name
- (3aS,6S,7aS)-8,8-Dimethylhexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide
- IUPAC
- (1S,5S,7S)-10,10-dimethyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
- English name
- (2S)-Bornane-10,2-sultam
- Molecular formula
- C10H17NO2S
- Molecular weight
- 215.31
Names & synonyms
(3aS,6S,7aS)-8,8-Dimethylhexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide(1S)-(-)-2,10-Camphorsultam(3AS,6S,7aS)-8,8-dimethylhexahydro-3H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide(1R)-(+)-2,10,Camphorsultam1932472-17-7108448-77-7SCHEMBL4147091DTXSID40910735(1R,2S)-(+)-10,2-CamphorsultamQ15410857(1R)-(+)-CamphorsultamSCHEMBL1831129
Show more names
(+)-10,2-CAMPHORSULTAM2-sultaM(+)-10,2-Camphorsultam(7aS)-8,8-Dimethylhexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxideL-SultaM(2S)-Bornane-10(+)-CamphorsultamL-2,10-amphorsultamD-(-)-CAMPHOR SULTAM(2S)-Borne-10,2-sultam
(1S,5R)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide(3aR,6S,7aS)-8,8-Dimethylhexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxideFD1226FD1229(2R)-(-)-Bornane-10,2-sultamAKOS015920070CS-W014890DS-14376
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 54.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Melting point
- 185 · 185-187 °C(lit.)
- alpha
- 33 · 33 º (c=4.9, CHCl3)
- Boiling point
- 324.8 · 324.8±25.0 °C(Predicted)
- Density
- 1.1469 · 1.1469 (rough estimate)
- refractive index
- 31 ° · 31 ° (C=1, CHCl3)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- almost transparency in Chloroform
- form
- powder to crystal
- pka
- 11.05 · 11.05±0.40(Predicted)
- color
- White to Almost white
- optical activity
- 20 · [α]20/D +32°, c = 5 in chloroform
- BRN
- 4675755 · 4675755
- InChI
- InChI=1S/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7-8,11H,3-6H2,1-2H3/t7-,8-,10-/m0/s1
- InChIKey
- DPJYJNYYDJOJNO-CFGJQEBVSA-N
- SMILES
- N1[C@]2([H])[C@@]3(C(C)(C)[C@]([H])(C2)CC3)CS1(=O)=O
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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29242990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Applications
Uses(1R)-(+)-2,10-Camphorsultam has been used as a reactant in the synthesis of pyrrolidine acid analogs as potent dual PPARα/γ agonists.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…