4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid
Basic information
- CAS
27816-59-7- Standard SMILES
CC(=O)Nc1ccc(C=Cc2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1- InChIKey
YJCCSLGGODRWKK-UHFFFAOYSA-N- Molecular formula
- C17H14N2O7S3
- Average molar mass
- 454.5 g/mol
- Monoisotopic mass
- 453.99631431
Overview
A non-penetrating amino reagent (commonly called SITS) which acts as an inhibitor of anion transport in erythrocytes and other cells.
Names & identifiers
- Preferred name
- 4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic Acid
- IUPAC
- 5-acetamido-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
Names & synonyms
DTXSID001191341EZV5SX627H27816-59-7NSC-328387NSC-6496914-Acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid4-Acetamido-4'-isothiocyanatostilbene-2,2'-disulfonic acidSITS Disodium SaltDisodium Salt, SITS4 Acetamido 4' isothiocyanatostilbene 2,2' disulfonic AcidBenzenesulfonic acid, 5-(acetylamino)-2-(2-(4-isothiocyanato-2-sulfophenyl)ethenyl)-RefChem:912281
Show more names
Benzenesulfonic acid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-DTXCID201275915SITSNSC649691SCHEMBL25796SCHEMBL29351606Benzenesulfonic acid,5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-DS-010318
Database identifiers
- CAS
27816-59-7- PubChem CID
- 34025
- DTXSID
DTXSID001191341- UNII
- EZV5SX627H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 883
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Related reactions
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Compound notes
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