Basic information
- CAS
65687-13-0- Standard SMILES
CC(C)(C)c1cc(I)c(OS(=O)(=O)O)c(CN)c1- InChIKey
IRDCWFAOPAYRKP-UHFFFAOYSA-N- Molecular formula
- C11H16INO4S
- Average molar mass
- 385.22 g/mol
- Monoisotopic mass
- 384.98448
Overview
structure given in first source; RN for hydrogen sulfate ester of MK 447
Names & identifiers
- Preferred name
- Phenol, 2-(aminomethyl)-4-(1,1-dimethylethyl)-6-iodo-, 1-(hydrogen sulfate)
- IUPAC
- [2-(aminomethyl)-4-tert-butyl-6-iodophenyl] hydrogen sulfate
- English name
- O-sulfo-MK 447
- Molecular formula
- C11H16INO4S
- Molecular weight
- 385.22
Names & synonyms
O-Sulfo-MK 447O-sulfo-MK-447(O-Sulfo)-MK-44765687-13-0RefChem:929015Phenol, 2-(aminomethyl)-4-(1,1-dimethylethyl)-6-iodo-, 1-(hydrogen sulfate)Phenol, 2-(aminomethyl)-4-(1,1-dimethylethyl)-6-iodo-, hydrogen sulfate (ester)2-(aminomethyl)-4-tert-butyl-6-iodophenyl hydrogen sulfateCHEMBL349674DTXSID40984234
Database identifiers
- CAS
65687-13-0- PubChem CID
- 128262
- DTXSID
DTXSID40984234- ChEMBL
CHEMBL349674
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 373
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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