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

C27H19F9O3S — CID 118212173

IUPAC1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESC=C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H19F9O3S/c1-16-13-24(14-16,40(37,38)20-11-9-19(28)10-12-20)17-5-7-18(8-6-17)25(26(31,32)33,27(34,35)36)39-15-21-22(29)3-2-4-23(21)30/h2-12H,1,13-15H2
InChIKeyIQKRZTHDYGQRRK-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)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene

1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene (PubChem CID 118212173) 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)sulfonyl-3-methylidenecyclobutyl]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)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene
PubChem CID118212173
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)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESC=C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H19F9O3S/c1-16-13-24(14-16,40(37,38)20-11-9-19(28)10-12-20)17-5-7-18(8-6-17)25(26(31,32)33,27(34,35)36)39-15-21-22(29)3-2-4-23(21)30/h2-12H,1,13-15H2
InChIKeyIQKRZTHDYGQRRK-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)sulfonyl-3-methylidenecyclobutyl]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)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene (CID 118212173) is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclobutyl]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)sulfonyl-3-methylidenecyclobutyl]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)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene is C=C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene?
The InChIKey is IQKRZTHDYGQRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F9O3S/c1-16-13-24(14-16,40(37,38)20-11-9-19(28)10-12-20)17-5-7-18(8-6-17)25(26(31,32)33,27(34,35)36)39-15-21-22(29)3-2-4-23(21)30/h2-12H,1,13-15H2.
What are the key properties of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene?
1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclobutyl]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)sulfonyl-3-methylidenecyclobutyl]phenyl]propan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118212173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).