1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene

C30H22Cl2F2O2S — CID 66937718

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

About 1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene

1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene (PubChem CID 66937718) has the molecular formula C30H22Cl2F2O2S and a molecular weight of 555.47 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene
PubChem CID66937718
Molecular FormulaC30H22Cl2F2O2S
Molecular Weight555.47 g/mol
Exact Mass554.07
IUPAC Name1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene
SMILESO=S(=O)(C(C=Cc1ccc(F)cc1)c1ccc(Cl)cc1)C(C=Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H22Cl2F2O2S/c31-25-11-7-23(8-12-25)29(19-5-21-1-15-27(33)16-2-21)37(35,36)30(24-9-13-26(32)14-10-24)20-6-22-3-17-28(34)18-4-22/h1-20,29-30H
InChIKeyLRHCIAKITMHSNT-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-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene?
The IUPAC name of 1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene (CID 66937718) is 1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene?
The canonical SMILES for 1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene is O=S(=O)(C(C=Cc1ccc(F)cc1)c1ccc(Cl)cc1)C(C=Cc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene?
The InChIKey is LRHCIAKITMHSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2F2O2S/c31-25-11-7-23(8-12-25)29(19-5-21-1-15-27(33)16-2-21)37(35,36)30(24-9-13-26(32)14-10-24)20-6-22-3-17-28(34)18-4-22/h1-20,29-30H.
What are the key properties of 1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene?
1-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene 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-[3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonylprop-1-enyl]-4-fluorobenzene is sourced from PubChem (CID 66937718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).