1,1'-Sulfonylbis[3-isothiocyanato-4-(3-methylphenoxy)benzene]
Basic information
- CAS
40939-82-0- Standard SMILES
Cc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(C)c4)c(N=C=S)c3)cc2N=C=S)c1- InChIKey
OCXQTWOSQFDQTN-UHFFFAOYSA-N- Molecular formula
- C28H20N2O4S3
- Average molar mass
- 544.7 g/mol
- Monoisotopic mass
- 544.05852064
Names & identifiers
- Preferred name
- 1,1'-Sulfonylbis[3-isothiocyanato-4-(3-methylphenoxy)benzene]
- IUPAC
- 2-isothiocyanato-4-[3-isothiocyanato-4-(3-methylphenoxy)phenyl]sulfonyl-1-(3-methylphenoxy)benzene
Names & synonyms
40939-82-01,1'-sulfonylbis[3-isothiocyanato-4-(3-methylphenoxy)benzene]NSC1440402-isothiocyanato-4-[3-isothiocyanato-4-(3-methylphenoxy)phenyl]sulfonyl-1-(3-methylphenoxy)benzeneDTXSID70301531NSC-144040DS-0042071,1'-{Sulfonylbis[(2-isothiocyanato-4,1-phenylene)oxy]}bis(3-methylbenzene)
Database identifiers
- CAS
40939-82-0- PubChem CID
- 286187
- DTXSID
DTXSID70301531
Properties
Computed structural properties
- XLogP
- 9.3
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 887
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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