Basic information
- CAS
126590-66-7- Standard SMILES
O=C1c2ccccc2C(=O)c2c1ccc(OCCCS(=O)(=O)O)c2O- InChIKey
OTHKCGPMOXFLDM-UHFFFAOYSA-N- Molecular formula
- C17H14O7S
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.04602395
Names & identifiers
- Preferred name
- Hydroxy-2-(3-sulfopropoxy)anthraquinone, 1-
- IUPAC
- 3-(1-hydroxy-9,10-dioxoanthracen-2-yl)oxypropane-1-sulfonic acid
Names & synonyms
B49VND35B2126590-66-7Hydroxy-2-(3-sulfopropoxy)anthraquinone, 1-1-Propanesulfonic acid, 3-[(9,10-dihydro-1-hydroxy-9,10-dioxo-2-anthracenyl)oxy]-3-[(9,10-Dihydro-1-hydroxy-9,10-dioxo-2-anthracenyl)oxy]-1-propanesulfonic acid
Database identifiers
- CAS
126590-66-7- PubChem CID
- 47656
- UNII
- B49VND35B2
- Nikkaji
- J62.268K
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 623
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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