1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene

C30H22Cl2F2O2S — CID 66937883

IUPAC1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene
SMILESO=S(=O)(C(C=Cc1ccc(Cl)cc1)c1ccc(F)cc1)C(C=Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H22Cl2F2O2S/c31-25-11-1-21(2-12-25)5-19-29(23-7-15-27(33)16-8-23)37(35,36)30(24-9-17-28(34)18-10-24)20-6-22-3-13-26(32)14-4-22/h1-20,29-30H
InChIKeyLUJRRAXFJKHQSI-UHFFFAOYSA-N
MW555.47 g/mol
LogP8.90
Rot. Bonds8

About 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene

1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene (PubChem CID 66937883) has the molecular formula C30H22Cl2F2O2S and a molecular weight of 555.47 g/mol. Its IUPAC name is 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene
PubChem CID66937883
Molecular FormulaC30H22Cl2F2O2S
Molecular Weight555.47 g/mol
Exact Mass554.07
IUPAC Name1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene
SMILESO=S(=O)(C(C=Cc1ccc(Cl)cc1)c1ccc(F)cc1)C(C=Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H22Cl2F2O2S/c31-25-11-1-21(2-12-25)5-19-29(23-7-15-27(33)16-8-23)37(35,36)30(24-9-17-28(34)18-10-24)20-6-22-3-13-26(32)14-4-22/h1-20,29-30H
InChIKeyLUJRRAXFJKHQSI-UHFFFAOYSA-N
XLogP8.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene?
The IUPAC name of 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene (CID 66937883) is 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene?
The canonical SMILES for 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene is O=S(=O)(C(C=Cc1ccc(Cl)cc1)c1ccc(F)cc1)C(C=Cc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene?
The InChIKey is LUJRRAXFJKHQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F2O2S/c31-25-11-1-21(2-12-25)5-19-29(23-7-15-27(33)16-8-23)37(35,36)30(24-9-17-28(34)18-10-24)20-6-22-3-13-26(32)14-4-22/h1-20,29-30H.
What are the key properties of 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene?
1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene has a molecular weight of 555.47 g/mol, XLogP of 8.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]benzene is sourced from PubChem (CID 66937883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).