Basic information
- CAS
17199-35-8- Standard SMILES
O=C1OC(c2ccc(OS(=O)(=O)O)cc2)(c2ccc(OS(=O)(=O)O)cc2)c2c(Br)ccc(Br)c21- InChIKey
AANIYWVYGNJWIU-UHFFFAOYSA-N- Molecular formula
- C20H12Br2O10S2
- Average molar mass
- 636.2 g/mol
- Monoisotopic mass
- 633.82386
Overview
RN refers to 3H-labeled parent compound
Names & identifiers
- Preferred name
- Dibromosulphthalein
- IUPAC
- [4-[4,7-dibromo-3-oxo-1-(4-sulfooxyphenyl)-2-benzofuran-1-yl]phenyl] hydrogen sulfate
- English name
- dibromosulphthalein
- Molecular formula
- C20H12Br2O10S2
- Molecular weight
- 636.24
Names & synonyms
DibromosulphthaleinDibromsulphaleinDibromosulfthaleinDibromsulphthaleinDibromosulfothalein17199-35-8DTXSID10169197Phenol-3,6-dibromophthalein disulfonateRefChem:920054DTXCID10916883,6-Dibromosulfophthalein[4-[4,7-dibromo-3-oxo-1-(4-sulfooxyphenyl)-2-benzofuran-1-yl]phenyl] hydrogen sulfate
Show more names
DBSPDibromosulphaleinPHENOL-3,6-DIBROMSULPHTHALEINDISULPHONATE3,3'-[4,7-Dibromo-3-oxoisobenzofuran-1(3H)-ylidene]bis(6-hydroxybenzenesulfonic acid)Benzenesulfonic acid, 3,3'-(4,7-dibroMo-3-oxo-1(3H)-isobenzofuranylidene)bis[6-hydroxy-
CHEMBL2074600DIBROMOSULFOPHTHALEINBDBM50420231Benzenesulfonic acid, 3,3'-(4,7-dibromo-3-oxo-1(3H)-isobenzofuranylidene)bis(6-hydroxy-(4,7-Dibromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)di(4,1-phenylene) bis(hydrogen sulfate)
Database identifiers
- CAS
17199-35-8- PubChem CID
- 86995
- DTXSID
DTXSID10169197- ChEMBL
CHEMBL2074600
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 906
Physicochemical properties
- Density
- 2.068 · 2.068±0.06 g/cm3(Predicted)
- pka
- -1.1 · -1.10±0.45(Predicted)
Chemistry & industry
Suppliers1 total
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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