2-((4-Amino-9,10-dioxo-3-sulfo-9,10-dihydroanthracen-1-yl)amino)-4-((2-(sulfooxy)ethyl)sulfonyl)benzoic acid
Basic information
- CAS
20640-71-5- Standard SMILES
Nc1c(S(=O)(=O)O)cc(Nc2cc(S(=O)(=O)CCOS(=O)(=O)O)ccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O- InChIKey
IYWVGYTUJOMGIO-UHFFFAOYSA-N- Molecular formula
- C23H18N2O13S3
- Average molar mass
- 626.6 g/mol
- Monoisotopic mass
- 625.99710215
Names & identifiers
- Preferred name
- 2-((4-Amino-9,10-dioxo-3-sulfo-9,10-dihydroanthracen-1-yl)amino)-4-((2-(sulfooxy)ethyl)sulfonyl)benzoic acid
- IUPAC
- 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoic acid
Names & synonyms
20640-71-52-((4-Amino-9,10-dioxo-3-sulfo-9,10-dihydroanthracen-1-yl)amino)-4-((2-(sulfooxy)ethyl)sulfonyl)benzoic acid2-[(4-amino-9,10-dioxo-3-sulfo-9,10-dihydroanthracen-1-yl)amino]-4-{[2-(sulfooxy)ethyl]sulfonyl}benzoic acidSCHEMBL13880596SCHEMBL29389464DTXSID90868934IYWVGYTUJOMGIO-UHFFFAOYSA-N2-[(4-AMINO-9,10-DIOXO-3-SULFO-9,10-DIHYDROANTHRACEN-1-YL)AMINO]-4-[2-(SULFOOXY)ETHANESULFONYL]BENZOIC ACID
Database identifiers
- CAS
20640-71-5- PubChem CID
- 163501
- DTXSID
DTXSID90868934- EC Number
- 606-591-7
- Nikkaji
- J313.698A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 287 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,360
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…