(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one

C30H26O3S — CID 139047659

IUPAC(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one
SMILESC/C(=C\[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H26O3S/c1-22-13-19-28(20-14-22)34(32,33)29(21-23(2)24-9-5-3-6-10-24)30(31)27-17-15-26(16-18-27)25-11-7-4-8-12-25/h3-21,29H,1-2H3/b23-21+/t29-/m0/s1
InChIKeyRJNGUQVBNLXSGL-QWXNGLIISA-N
MW466.60 g/mol
LogP6.79
Rot. Bonds7

About (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one

(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one (PubChem CID 139047659) has the molecular formula C30H26O3S and a molecular weight of 466.60 g/mol. Its IUPAC name is (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one.

Molecular Properties

Compound Name(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one
PubChem CID139047659
Molecular FormulaC30H26O3S
Molecular Weight466.60 g/mol
Exact Mass466.16
IUPAC Name(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one
SMILESC/C(=C\[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H26O3S/c1-22-13-19-28(20-14-22)34(32,33)29(21-23(2)24-9-5-3-6-10-24)30(31)27-17-15-26(16-18-27)25-11-7-4-8-12-25/h3-21,29H,1-2H3/b23-21+/t29-/m0/s1
InChIKeyRJNGUQVBNLXSGL-QWXNGLIISA-N
XLogP6.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-methyl-4-[(1R)-3-methyl-1-phenylbut-2-enyl]sulfonylbenzene
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1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
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1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-[2-(4-phenylphenyl)prop-1-enyl]benzene
CID 58019403
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
azulene;4-methylbenzenesulfonic acid
CID 172756596
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
1-methyl-4-(4-phenylpent-3-en-2-yl)benzene
CID 173216306
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one?
The IUPAC name of (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one (CID 139047659) is (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one.
What is the SMILES notation for (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one?
The canonical SMILES for (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one is C/C(=C\[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one?
The InChIKey is RJNGUQVBNLXSGL-QWXNGLIISA-N. The full InChI is InChI=1S/C30H26O3S/c1-22-13-19-28(20-14-22)34(32,33)29(21-23(2)24-9-5-3-6-10-24)30(31)27-17-15-26(16-18-27)25-11-7-4-8-12-25/h3-21,29H,1-2H3/b23-21+/t29-/m0/s1.
What are the key properties of (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one?
(E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one has a molecular weight of 466.60 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-(4-methylphenyl)sulfonyl-4-phenyl-1-(4-phenylphenyl)pent-3-en-1-one is sourced from PubChem (CID 139047659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).