Basic information
- CAS
175278-52-1- Standard SMILES
O=C(O)C=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1- InChIKey
SMDXKQQBZBHRFO-UHFFFAOYSA-N- Molecular formula
- C15H10ClNO4S
- Average molar mass
- 335.8 g/mol
- Monoisotopic mass
- 335.0019067
Names & identifiers
- Preferred name
- 3-[4-[(4-Chlorophenyl)thio]-3-nitrophenyl]acrylic acid
- IUPAC
- 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid
- English name
- 3-[4-[(4-CHLOROPHENYL)THIO]-3-NITROPHENYL]ACRYLIC ACID
- Molecular formula
- C15H10ClNO4S
- Molecular weight
- 335.76
Names & synonyms
3-[4-[(4-chlorophenyl)thio]-3-nitrophenyl]acrylic acid3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoic acid3-(4-((4-Chlorophenyl)thio)-3-nitrophenyl)acrylic acidDTXSID40384295DB-0043313-{4-[(4-chlorophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acidRARECHEM AL BK 09932-Propenoic acid, 3-[4-[(4-chlorophenyl)thio]-3-nitrophenyl]-
Database identifiers
- CAS
175278-52-1- PubChem CID
- 2801632
- DTXSID
DTXSID40384295
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Boiling point
- 526.8 · 526.8±50.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 4.05 · 4.05±0.10(Predicted)
Chemistry & industry
Suppliers3 total
宁波振岳医药科技有限公司19817745290 · [email protected]
宁波振岳医药科技有限公司0086-19817745290; 19817745290 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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