1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene

C30H14Cl2F10O2S — CID 87211070

IUPAC1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=S(=O)(C(/C=C/c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F)C(/C=C/c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H14Cl2F10O2S/c31-15-7-1-13(2-8-15)5-11-17(19-21(33)25(37)29(41)26(38)22(19)34)45(43,44)18(12-6-14-3-9-16(32)10-4-14)20-23(35)27(39)30(42)28(40)24(20)36/h1-12,17-18H/b11-5+,12-6+
InChIKeyLBRHQENFVSXKJM-YDWXAUTNSA-N
MW699.39 g/mol
LogP10.01
Rot. Bonds8

About 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene

1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 87211070) has the molecular formula C30H14Cl2F10O2S and a molecular weight of 699.39 g/mol. Its IUPAC name is 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID87211070
Molecular FormulaC30H14Cl2F10O2S
Molecular Weight699.39 g/mol
Exact Mass697.99
IUPAC Name1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene
SMILESO=S(=O)(C(/C=C/c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F)C(/C=C/c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H14Cl2F10O2S/c31-15-7-1-13(2-8-15)5-11-17(19-21(33)25(37)29(41)26(38)22(19)34)45(43,44)18(12-6-14-3-9-16(32)10-4-14)20-23(35)27(39)30(42)28(40)24(20)36/h1-12,17-18H/b11-5+,12-6+
InChIKeyLBRHQENFVSXKJM-YDWXAUTNSA-N
XLogP10.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.39
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene (CID 87211070) is 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene is O=S(=O)(C(/C=C/c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F)C(/C=C/c1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is LBRHQENFVSXKJM-YDWXAUTNSA-N. The full InChI is InChI=1S/C30H14Cl2F10O2S/c31-15-7-1-13(2-8-15)5-11-17(19-21(33)25(37)29(41)26(38)22(19)34)45(43,44)18(12-6-14-3-9-16(32)10-4-14)20-23(35)27(39)30(42)28(40)24(20)36/h1-12,17-18H/b11-5+,12-6+.
What are the key properties of 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene?
1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 699.39 g/mol, XLogP of 10.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-chlorophenyl)-1-[(E)-3-(4-chlorophenyl)-1-(2,3,4,5,6-pentafluorophenyl)prop-2-enyl]sulfonylprop-2-enyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 87211070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).