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3-isocyanatobenzenesulphonyl fluoride
1. Names and Identifiers
- 1.1 Name
- 3-isocyanatobenzenesulphonyl fluoride
- 1.2 Synonyms
- 3-(Fluorosulfonyl)phenyl isocyanate; 3-Fluorsulfonyl-phenylisocyanat; 3-Isocyanatobenzene-1-sulfonyl fluoride; 3-isocyanatobenzenesulfonyl fluoride; 3-isocyanato-benzenesulfonyl fluoride; 3-isocyanatobenzenesulphonyl fluoride; 3-Isocyanato-benzolsulfonylfluorid; Benzenesulfonyl fluoride, 3-isocyanato-; Benzenesulfonyl fluoride, m-isocyanato-; Benzenesulfonyl fluoride,3-isocyanato; EINECS 206-941-5; Isocyanic acid, m-(fluorosulfonyl)phenyl ester; ISOCYANIC ACID,m-(FLUOROSULFONYL)PHENYL ESTER; m-(Fluorosulfonyl)phenyl isocyanate; m-Fluorosulfonylphenyl isocyanate; m-Fluorsulfonyl-phenyl-isocyanat; NSC 100726;
- 1.3 CAS No.
- 402-36-8
- 1.4 CID
- 9819
- 1.5 EINECS
- 206-941-5
- 1.6 Molecular Formula
- C7H4FNO3S
- 1.7 Inchi
- InChI=1S/C7H4FNO3S/c8-13(11,12)7-3-1-2-6(4-7)9-5-10/h1-4H
- 1.8 InChkey
- MXNBVYUXLFKJKX-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC(=CC(=C1)S(=O)(=O)F)N=C=O
- 1.10 Isomers Smiles
- C1=CC(=CC(=C1)S(=O)(=O)F)N=C=O
2. NMR Spectrum
3. Computed Properties
- Molecular Weight：201.171g/mol
- Molecular Formula：C7H4FNO3S
- Compound Is Canonicalized：True
- Exact Mass：2.5
- XLogP3-AA：200.98959233
- Monoisotopic Mass：200.98959233
- Complexity：315
- Rotatable Bond Count：2
- Hydrogen Bond Donor Count：0
- Hydrogen Bond Acceptor Count：5
- Topological Polar Surface Area：72
- Heavy Atom Count：：13
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADcYBiMQBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQAAAQACAiBUAAwwYIAAAKoACRCVHDCAAAgAgAIiBgAZIgIICKAkZGAIARggAAIyAcQAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==
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Update Time:2022/01/01
5. Realated Product Infomation
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