1H-Xantheno[2,1,9-def]isoquinoline-2(3H)-ethanesulfonic acid, 9-methoxy-1,3-dioxo-
Basic information
- CAS
59373-54-5- Standard SMILES
COc1ccc2oc3ccc4c(=O)n(CCS(=O)(=O)O)c(=O)c5ccc(c2c1)c3c45- InChIKey
OLYCZVDYVLJVAE-UHFFFAOYSA-N- Molecular formula
- C21H15NO7S
- Average molar mass
- 425.4 g/mol
- Monoisotopic mass
- 425.05692299
Names & identifiers
- Preferred name
- 1H-Xantheno[2,1,9-def]isoquinoline-2(3H)-ethanesulfonic acid, 9-methoxy-1,3-dioxo-
- IUPAC
- 2-(4-methoxy-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)ethanesulfonic acid
Names & synonyms
EINECS 261-721-61H-Xantheno[2,1,9-def]isoquinoline-2(3H)-ethanesulfonic acid, 9-methoxy-1,3-dioxo-DTXSID508863561H-Xantheno(2,1,9-def)isoquinoline-2(3H)-ethanesulfonic acid, 9-methoxy-1,3-dioxo-RefChem:439307DTXCID1020435559373-54-5OLYCZVDYVLJVAE-UHFFFAOYSA-NNS000881329-Methoxy-1,3-dioxo-1H-xantheno(2,1,9-def)isoquinoline-2(3H)-ethanesulphonate acid2-(9-Methoxy-1,3-dioxo-1H-benzo[3,4][2]benzopyrano[7,8,1-def]isoquinolin-2(3H)-yl)ethane-1-sulfonic acid
Database identifiers
- CAS
59373-54-5- PubChem CID
- 101028
- DTXSID
DTXSID50886356- EC Number
- 261-721-6
- Nikkaji
- J308.674G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 824
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Xantheno[2,1,9-def]isoquinoline-2(3H)-ethanesulfonic acid, 9-methoxy-1,3-dioxo-: INACTIVE
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Related reactions
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Compound notes
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