1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene

C27H19F9O3S — CID 118212163

IUPAC1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1
InChIInChI=1S/C27H19F9O3S/c28-19-10-12-20(13-11-19)40(37,38)24(14-1-2-15-24)17-6-8-18(9-7-17)25(26(31,32)33,27(34,35)36)39-16-21-22(29)4-3-5-23(21)30/h1-13H,14-16H2
InChIKeyJMQCCQDLQCZUCV-UHFFFAOYSA-N
MW594.50 g/mol
LogP7.66
Rot. Bonds7

About 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene

1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene (PubChem CID 118212163) has the molecular formula C27H19F9O3S and a molecular weight of 594.50 g/mol. Its IUPAC name is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene
PubChem CID118212163
Molecular FormulaC27H19F9O3S
Molecular Weight594.50 g/mol
Exact Mass594.09
IUPAC Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1
InChIInChI=1S/C27H19F9O3S/c28-19-10-12-20(13-11-19)40(37,38)24(14-1-2-15-24)17-6-8-18(9-7-17)25(26(31,32)33,27(34,35)36)39-16-21-22(29)4-3-5-23(21)30/h1-13H,14-16H2
InChIKeyJMQCCQDLQCZUCV-UHFFFAOYSA-N
XLogP7.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.50
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene (CID 118212163) is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC=CC1.
What is the InChIKey of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene?
The InChIKey is JMQCCQDLQCZUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F9O3S/c28-19-10-12-20(13-11-19)40(37,38)24(14-1-2-15-24)17-6-8-18(9-7-17)25(26(31,32)33,27(34,35)36)39-16-21-22(29)4-3-5-23(21)30/h1-13H,14-16H2.
What are the key properties of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene?
1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene has a molecular weight of 594.50 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopent-3-en-1-yl]phenyl]propan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118212163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).