1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene

C32H22Cl2F6O2S — CID 87210953

IUPAC1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene
SMILESO=S(=O)(C(/C=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1)C(/C=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H22Cl2F6O2S/c33-27-15-1-21(2-16-27)5-19-29(23-7-11-25(12-8-23)31(35,36)37)43(41,42)30(20-6-22-3-17-28(34)18-4-22)24-9-13-26(14-10-24)32(38,39)40/h1-20,29-30H/b19-5+,20-6+
InChIKeyIEZFSGNBDLNJRK-OGBZJDJUSA-N
MW655.49 g/mol
LogP10.65
Rot. Bonds8

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

1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene (PubChem CID 87210953) has the molecular formula C32H22Cl2F6O2S and a molecular weight of 655.49 g/mol. Its IUPAC name is 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene
PubChem CID87210953
Molecular FormulaC32H22Cl2F6O2S
Molecular Weight655.49 g/mol
Exact Mass654.06
IUPAC Name1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene
SMILESO=S(=O)(C(/C=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1)C(/C=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H22Cl2F6O2S/c33-27-15-1-21(2-16-27)5-19-29(23-7-11-25(12-8-23)31(35,36)37)43(41,42)30(20-6-22-3-17-28(34)18-4-22)24-9-13-26(14-10-24)32(38,39)40/h1-20,29-30H/b19-5+,20-6+
InChIKeyIEZFSGNBDLNJRK-OGBZJDJUSA-N
XLogP10.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.49
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene?
The IUPAC name of 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene (CID 87210953) is 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene?
The canonical SMILES for 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene is O=S(=O)(C(/C=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1)C(/C=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene?
The InChIKey is IEZFSGNBDLNJRK-OGBZJDJUSA-N. The full InChI is InChI=1S/C32H22Cl2F6O2S/c33-27-15-1-21(2-16-27)5-19-29(23-7-11-25(12-8-23)31(35,36)37)43(41,42)30(20-6-22-3-17-28(34)18-4-22)24-9-13-26(14-10-24)32(38,39)40/h1-20,29-30H/b19-5+,20-6+.
What are the key properties of 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene?
1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene has a molecular weight of 655.49 g/mol, XLogP of 10.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-3-[(E)-3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene is sourced from PubChem (CID 87210953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).