Basic information
- CAS
82424-53-1- Standard SMILES
COc1ccc(C(C#N)=NOS(=O)(=O)c2ccc(C)cc2)cc1- InChIKey
PCXUSBICWPJFTN-UHFFFAOYSA-N- Molecular formula
- C16H14N2O4S
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.06742793
Names & identifiers
- Preferred name
- (4-Methoxyphenyl){[(4-methylbenzene-1-sulfonyl)oxy]imino}acetonitrile
- IUPAC
- [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
- English name
- (Z,E)-2-(4-Methoxyphenyl)([((4-methylphenyl)sulphonyl)oxy]imino)acetonitrile
- Molecular formula
- C16H14N2O4S
- Molecular weight
- 330.36
Names & synonyms
SCHEMBL1470654DTXSID306941534-Methoxy-N-(tosyloxy)benzimidoyl cyanideDB-397143[[cyano-(4-methoxyphenyl)methylene]amino] 4-methylbenzenesulfonate(4-Methoxyphenyl){[(4-methylbenzene-1-sulfonyl)oxy]imino}acetonitrileZinc00392711Zinc00392710I-line PAG VIIphotoacid generator VII(Z,E)-2-(TOSYLHYDROXYIMINO)-2-(4-METHOXYPHENYL)ACETONITRILEcyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
Show more names
Benzeneacetonitrile, 4-methoxy-α-[[[(4-methylphenyl)sulfonyl]oxy]imino]-(Z,E)-2-(4-Methoxyphenyl)-2-[(4-methylphenylsulfonyl)oxyimino]acetonitrile(Z,E)-2-(4-METHOXYPHENYL)-2-[(4-METHYLPHENYLSULPHONYL)OXYIMINO]ACETONITRILE
Database identifiers
- CAS
82424-53-1- PubChem CID
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 557
Physicochemical properties
- Boiling point
- 477.8 · 477.8±55.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- InChI
- InChI=1S/C16H14N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3/b18-16+
- InChIKey
- PCXUSBICWPJFTN-FBMGVBCBSA-N
- SMILES
- S(C1C=CC(C)=CC=1)(=O)(=O)O/N=C(/C1C=CC(OC)=CC=1)\C#N
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety data
- hs_code
- 2926907090
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Suppliers16 total
上海大然化学有限公司021-64478606 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
苏州威迈芯材半导体有限公司18915586805 · [email protected]
上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
上海赫夫生物科技有限公司021-34320299; 15317066716
上海大然化学有限公司021-64478606 15900664856 · [email protected]
上海竹田化工科技有限公司+86-021-33561011 13818804961 · [email protected]
Shanghai Daken Advanced Materials Co.,Ltd+86-2158073036 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
湖南秉航新材料有限公司0731-85567275 19313119732 · [email protected]
山西诺诚生物科技有限公司17835231871 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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