spiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazolium), 6'-methyl-7'-(3-sulfopropyl)-, inner salt
Basic information
- CAS
68239-11-2- Standard SMILES
Cc1sc2cc3c(cc2[n+]1CCCS(=O)(=O)[O-])OC1(CCCCC1)O3- InChIKey
LNTHAPOUCNPOLE-UHFFFAOYSA-N- Molecular formula
- C17H21NO5S2
- Average molar mass
- 383.5 g/mol
- Monoisotopic mass
- 383.08611512
Names & identifiers
- Preferred name
- spiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazolium), 6'-methyl-7'-(3-sulfopropyl)-, inner salt
- IUPAC
- 3-(6-methylspiro[[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-2,1'-cyclohexane]-7-yl)propane-1-sulfonate
Names & synonyms
68239-11-2EINECS 269-424-3Spiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazolium], 6'-methyl-7'-(3-sulfopropyl)-, inner saltDTXSID2071314Spiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazolium), 6'-methyl-7'-(3-sulfopropyl)-, hydroxide, inner saltSpiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazolium), 6'-methyl-7'-(3-sulfopropyl)-, inner saltRefChem:184788DTXCID90457646'-Methyl-7'-(3-sulphonatopropyl)spiro(cyclohexane-1,2'-(1,3)dioxolo(4,5-f)benzothiazolium)LNTHAPOUCNPOLE-UHFFFAOYSA-NNS000611483-(6'-methylspiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f][1,3]benzothiazol[7]ium]-7'-yl)propane-1-sulfonate
Database identifiers
- CAS
68239-11-2- PubChem CID
- 109883
- DTXSID
DTXSID2071314- EC Number
- 269-424-3
- Nikkaji
- J289.074G
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 573
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationSpiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-f]benzothiazolium], 6'-methyl-7'-(3-sulfopropyl)-, inner salt: INACTIVE
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Compound notes
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