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Home> Encyclopedia > Hot Product Listed 5   > 5a,17a-Pregn-2-en-20-yn-17-ol, 1b-methyl- (7CI,8CI)
1221277-90-2 structure

5a,17a-Pregn-2-en-20-yn-17-ol, 1b-methyl- (7CI,8CI)

Iupac Name:2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CAS No.:1221277-90-2
EINECS(EC#): 275-776-9
Molecular Weight:591.66
Molecular Formula:C11H9NO3S (isomer)
Names and Identifiers
Synonyms

3-bromo-4-ethoxy-n-(4-methylpyridin-2-yl)benzamide AC1LO7LY AKOS003219230 AMBCB5846822 BIM-0035077.P001 CBMICRO_035149 DTXSID60361068 MOLPORT-001-849-223 OPREA1_456497 ZINC00989750 ZINC989750

Inchi
InChI=1S/C29H28F3NO5S2/c1-19-14-20(2)28(21(3)15-19)40(36,37)33(18-25-12-13-27(38-25)29(30,31)32)17-22-8-10-23(11-9-22)24-6-5-7-26(16-24)39(4,34)35/h5-16H,17-18H2,1-4H3
InChkey
PSOXOVKYGWBTPB-UHFFFAOYSA-N
Canonical Smiles
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)CC4=CC=C(O4)C(F)(F)F)C
Isomers Smiles
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)CC4=CC=C(O4)C(F)(F)F)C
Properties
Density
1.28
Boiling Point
568.3°C at 760 mmHg
Flash Point
420.7ºC
Computational chemical data
  • Molecular Weight:591.66g/mol
  • Molecular Formula:C11H9NO3S
  • Compound Is Canonicalized:True
  • Exact Mass:591.136
  • Monoisotopic Mass:591.136
  • Complexity:1040
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:101A^2
  • Heavy Atom Count:40
  • 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: AAADceB6OYBgAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB1AAAHwQAQAAADATB2BSyBYIABEqI AqBSAHDCCBAkKBAIiBmODMgOJjKktTuHOSjkwBGYqYeYkcIO0AACgAAEAACgAAUAAAgAAAAAAAAA AA==
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