1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene

C27H19FO2S — CID 122210448

IUPAC1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene
SMILESO=S(=O)(C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H19FO2S/c28-24-16-18-25(19-17-24)31(29,30)27(23-14-8-3-9-15-23)20-26(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-19H
InChIKeyGVEMWNOMZFIDQF-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.37
Rot. Bonds5

About 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene

1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene (PubChem CID 122210448) has the molecular formula C27H19FO2S and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene
PubChem CID122210448
Molecular FormulaC27H19FO2S
Molecular Weight426.51 g/mol
Exact Mass426.11
IUPAC Name1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene
SMILESO=S(=O)(C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H19FO2S/c28-24-16-18-25(19-17-24)31(29,30)27(23-14-8-3-9-15-23)20-26(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-19H
InChIKeyGVEMWNOMZFIDQF-UHFFFAOYSA-N
XLogP6.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene?
The IUPAC name of 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene (CID 122210448) is 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene?
The canonical SMILES for 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene is O=S(=O)(C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene?
The InChIKey is GVEMWNOMZFIDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FO2S/c28-24-16-18-25(19-17-24)31(29,30)27(23-14-8-3-9-15-23)20-26(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-19H.
What are the key properties of 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene?
1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene has a molecular weight of 426.51 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1,3,3-triphenylpropa-1,2-dienylsulfonyl)benzene is sourced from PubChem (CID 122210448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).