7-(benzenesulfonyl)nona-7,8-dien-1-ynylbenzene
C₂₁H₂₀O₂S·336.400 g/mol·CID 12046701
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
336.400g/mol
Exact Mass
336.118401Da
Monoisotopic Mass
336.118401Da
XLogP
4.8
Polar Surface Area
42.5Ų
Complexity
593
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
2
Rotatable Bonds
7
Heavy Atoms
24
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 336.4 g/mol
MW ≤ 500
✓ 4.8
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 2
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H20O2S/c1-2-20(24(22,23)21-17-11-6-12-18-21)16-10-4-3-7-13-19-14-8-5-9-15-19/h5-6,8-9,11-12,14-15,17-18H,1,3-4,10,16H2
Isomers8 compounds with formula C₂₁H₂₀O₂S
1,2-dimethoxy-4-[phenyl(phenylsulfanyl)methyl]benzene
CID 3697241 · 336.4 g/mol
2-benzylsulfinyl-1,1-diphenylethanol
CID 2765160 · 336.4 g/mol
1-(2-benzylsulfanylethoxy)-4-phenoxybenzene
CID 11002213 · 336.4 g/mol
[3,5-bis(phenylmethoxy)phenyl]methanethiol
CID 11688615 · 336.4 g/mol
4-methoxy-1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 138683229 · 336.4 g/mol
4-methoxy-1-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]benzene
CID 138683230 · 336.4 g/mol
propanoate;triphenylsulfanium
CID 22995017 · 336.4 g/mol
1,3,5-trimethyl-2-(4-phenylphenyl)sulfonylbenzene
CID 593018 · 336.4 g/mol