Basic information
- CAS
4079-10-1- Standard SMILES
Cc1cc(CC2(Cc3cc(C)c(O)c(NCC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(NCC(=O)O)c1O- InChIKey
XLKKIJLSRAOTHH-UHFFFAOYSA-N- Molecular formula
- C27H28N2O9S
- Average molar mass
- 556.6 g/mol
- Monoisotopic mass
- 556.15155165
Names & identifiers
- Preferred name
- N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methylphen-3,1-ylene)methylene))bisglycine S,S-dioxide
- IUPAC
- 2-[5-[[3-[[3-(carboxymethylamino)-4-hydroxy-5-methylphenyl]methyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]methyl]-2-hydroxy-3-methylanilino]acetic acid
Names & synonyms
EINECS 223-801-9DTXSID50897366N,N'-(3H-2,1-Benzoxathiol-3-ylidenebis((6-hydroxy-5-methylphen-3,1-ylene)methylene))bisglycine S,S-dioxideN,N'-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methylphen-3,1-ylene)methylene]]bisglycine S,S-dioxideRefChem:160903DTXCID601326726223-801-94079-10-12-[5-[[3-[[3-(carboxymethylamino)-4-hydroxy-5-methylphenyl]methyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]methyl]-2-hydroxy-3-methylanilino]acetic acidNS000473952,2'-{(1,1-Dioxo-1,3-dihydro-2,1lambda~6~-benzoxathiole-3,3-diyl)bis[methylene(6-hydroxy-5-methyl-3,1-phenylene)azanediyl]}diacetic acid
Database identifiers
- CAS
4079-10-1- PubChem CID
- 77697
- DTXSID
DTXSID50897366- EC Number
- 223-801-9
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 938
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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