2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene

C30H20Cl2F4O2S — CID 87962814

IUPAC2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene
SMILESO=S(=O)(C(/C=C/c1ccc(F)cc1Cl)c1ccc(F)cc1)C(/C=C/c1ccc(F)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C30H20Cl2F4O2S/c31-27-17-25(35)13-1-19(27)7-15-29(21-3-9-23(33)10-4-21)39(37,38)30(22-5-11-24(34)12-6-22)16-8-20-2-14-26(36)18-28(20)32/h1-18,29-30H/b15-7+,16-8+
InChIKeyXWSOJPRLSLIMMO-BGPOSVGRSA-N
MW591.45 g/mol
LogP9.17
Rot. Bonds8

About 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene

2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene (PubChem CID 87962814) has the molecular formula C30H20Cl2F4O2S and a molecular weight of 591.45 g/mol. Its IUPAC name is 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene
PubChem CID87962814
Molecular FormulaC30H20Cl2F4O2S
Molecular Weight591.45 g/mol
Exact Mass590.05
IUPAC Name2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene
SMILESO=S(=O)(C(/C=C/c1ccc(F)cc1Cl)c1ccc(F)cc1)C(/C=C/c1ccc(F)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C30H20Cl2F4O2S/c31-27-17-25(35)13-1-19(27)7-15-29(21-3-9-23(33)10-4-21)39(37,38)30(22-5-11-24(34)12-6-22)16-8-20-2-14-26(36)18-28(20)32/h1-18,29-30H/b15-7+,16-8+
InChIKeyXWSOJPRLSLIMMO-BGPOSVGRSA-N
XLogP9.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.45
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene?
The IUPAC name of 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene (CID 87962814) is 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene is O=S(=O)(C(/C=C/c1ccc(F)cc1Cl)c1ccc(F)cc1)C(/C=C/c1ccc(F)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene?
The InChIKey is XWSOJPRLSLIMMO-BGPOSVGRSA-N. The full InChI is InChI=1S/C30H20Cl2F4O2S/c31-27-17-25(35)13-1-19(27)7-15-29(21-3-9-23(33)10-4-21)39(37,38)30(22-5-11-24(34)12-6-22)16-8-20-2-14-26(36)18-28(20)32/h1-18,29-30H/b15-7+,16-8+.
What are the key properties of 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene?
2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene has a molecular weight of 591.45 g/mol, XLogP of 9.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(E)-3-[(E)-3-(2-chloro-4-fluorophenyl)-1-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-1-enyl]-4-fluorobenzene is sourced from PubChem (CID 87962814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).