[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate

C22H20O2S — CID 11484850

IUPAC[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O[C@@H](/C=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20O2S/c1-18-12-15-21(16-13-18)25(23)24-22(20-10-6-3-7-11-20)17-14-19-8-4-2-5-9-19/h2-17,22H,1H3/b17-14+/t22-,25?/m0/s1
InChIKeyDZDMMFJCYBNWDI-OEQBHIAESA-N
MW348.47 g/mol
LogP5.49
Rot. Bonds6

About [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate

[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate (PubChem CID 11484850) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate
PubChem CID11484850
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)O[C@@H](/C=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20O2S/c1-18-12-15-21(16-13-18)25(23)24-22(20-10-6-3-7-11-20)17-14-19-8-4-2-5-9-19/h2-17,22H,1H3/b17-14+/t22-,25?/m0/s1
InChIKeyDZDMMFJCYBNWDI-OEQBHIAESA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylpropyl 4-methylbenzenesulfinate
CID 75274763
(E)-N-[(E)-1,3-diphenylprop-2-enoxy]-1-(4-methylphenyl)methanimine
CID 45378867
[(E)-1-methoxy-3-phenylprop-2-enyl]benzene
CID 10353588
[(E)-1,3-diphenylprop-2-enoxy]benzene
CID 11289166
[(E,1R)-1-ethoxy-3-phenylprop-2-enyl]benzene
CID 100939369
1-methyl-4-[(E,2R)-4-phenylbut-3-en-2-yl]benzene
CID 102584248
[(E)-1,3-diphenylprop-2-enyl] dihydrogen phosphate
CID 175349156
[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
CID 101260855
tert-butyl-[(E)-1,3-diphenylprop-2-enoxy]-diphenylsilane
CID 135009658
N-[(1E)-4-(4-methylphenyl)sulfinyl-1-phenylhexa-1,5-dien-3-yl]aniline
CID 6440823
(S)-4-methyl-N-[(E,2S)-1-nitro-4-phenylbut-3-en-2-yl]benzenesulfinamide
CID 11631301
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate?
The IUPAC name of [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate (CID 11484850) is [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate.
What is the SMILES notation for [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate?
The canonical SMILES for [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate is Cc1ccc(S(=O)O[C@@H](/C=C/c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate?
The InChIKey is DZDMMFJCYBNWDI-OEQBHIAESA-N. The full InChI is InChI=1S/C22H20O2S/c1-18-12-15-21(16-13-18)25(23)24-22(20-10-6-3-7-11-20)17-14-19-8-4-2-5-9-19/h2-17,22H,1H3/b17-14+/t22-,25?/m0/s1.
What are the key properties of [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate?
[(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate has a molecular weight of 348.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1,3-diphenylprop-2-enyl] 4-methylbenzenesulfinate is sourced from PubChem (CID 11484850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).