Basic information
- CAS
7216-63-9- Standard SMILES
O=S(=O)(O)c1ccc(N=C=S)cc1- InChIKey
LBYBJJOUISDNRJ-UHFFFAOYSA-N- Molecular formula
- C7H5NO3S2
- Average molar mass
- 215.3 g/mol
- Monoisotopic mass
- 214.97108502
Overview
inhibitors of acid extrusion; amino-reactive agent; inhibits anion fluxes in erythrocytes; RN given refers to sulfonic acid
Names & identifiers
- Preferred name
- 4-Isothiocyanatobenzenesulfonate
- IUPAC
- 4-isothiocyanatobenzenesulfonic acid
- English name
- para-Isothiocyanatobenzenesulfonate
- Molecular weight
- 0
Names & synonyms
4-Isothiocyanatobenzenesulfonic acid4-Sulfophenyl isothiocyanate4-Isothiocyanatobenzenesulfonate7216-63-9p-Isothiocyanatobenzenesulfonatepara-IsothiocyanatobenzenesulfonateRefChem:995224-Isothiocyanatobenzene-1-sulfonic acidSCHEMBL668791DTXSID90992884
Database identifiers
- CAS
7216-63-9- PubChem CID
- 87189
- DTXSID
DTXSID90992884- Nikkaji
- J1.989.472J
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 305
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
3 records
Compound notes
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