Ethanesulfonic acid, 2-((1,1-dioxido-6'-((2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)ethyl)amino)spiro(3H-2,1-benzoxathiole-3,9'-(9H)xanthen)-3'-yl)methylamino)-
Basic information
- CAS
73384-97-1- Standard SMILES
CN(CCS(=O)(=O)O)c1ccc2c(c1)Oc1cc(NCCc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)ccc1C21OS(=O)(=O)c2ccccc21- InChIKey
AHAHQZNVJHFDEH-UHFFFAOYSA-N- Molecular formula
- C32H32N2O13S4
- Average molar mass
- 780.9 g/mol
- Monoisotopic mass
- 780.07872377
Names & identifiers
- Preferred name
- Ethanesulfonic acid, 2-((1,1-dioxido-6'-((2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)ethyl)amino)spiro(3H-2,1-benzoxathiole-3,9'-(9H)xanthen)-3'-yl)methylamino)-
- IUPAC
- 2-[[1,1-dioxo-6'-[2-[4-(2-sulfooxyethylsulfonyl)phenyl]ethylamino]spiro[2,1λ6-benzoxathiole-3,9'-xanthene]-3'-yl]-methylamino]ethanesulfonic acid
Names & synonyms
Ethanesulfonic acid, 2-((1,1-dioxido-6'-((2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)ethyl)amino)spiro(3H-2,1-benzoxathiole-3,9'-(9H)xanthen)-3'-yl)methylamino)-Ethanesulfonic acid, 2-[[1,1-dioxido-6'-[[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]ethyl]amino]spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthen]-3'-yl]methylamino]-RefChem:59176373384-97-1DTXSID80994099AHAHQZNVJHFDEH-UHFFFAOYSA-N2-[{1,1-Dioxo-6'-[(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}ethyl)amino]-1H-1lambda~6~-spiro[[2,1]benzoxathiole-3,9'-xanthen]-3'-yl}(methyl)amino]ethane-1-sulfonic acid2-[{1,1-Dioxo-6'-[(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}ethyl)amino]-1H-spiro[2,1-benzoxathiole-3,9'-xanthen]-3'-yl}(methyl)amino]ethane-1-sulfonic acid
Database identifiers
- CAS
73384-97-1- PubChem CID
- 44147129
- DTXSID
DTXSID80994099
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 254 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 13
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,650
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanesulfonic acid, 2-[[1,1-dioxido-6'-[[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]ethyl]amino]spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthen]-3'-yl]methylamino]-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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