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

C28H21F9O3S — CID 118212605

IUPAC1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESC=C1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H21F9O3S/c1-17-13-14-25(15-17,41(38,39)21-11-9-20(29)10-12-21)18-5-7-19(8-6-18)26(27(32,33)34,28(35,36)37)40-16-22-23(30)3-2-4-24(22)31/h2-12H,1,13-16H2
InChIKeyNAANTXMPGNCWAC-UHFFFAOYSA-N
MW608.52 g/mol
LogP8.05
Rot. Bonds7

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

1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene (PubChem CID 118212605) has the molecular formula C28H21F9O3S and a molecular weight of 608.52 g/mol. Its IUPAC name is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclopentyl]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-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
PubChem CID118212605
Molecular FormulaC28H21F9O3S
Molecular Weight608.52 g/mol
Exact Mass608.11
IUPAC Name1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene
SMILESC=C1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C28H21F9O3S/c1-17-13-14-25(15-17,41(38,39)21-11-9-20(29)10-12-21)18-5-7-19(8-6-18)26(27(32,33)34,28(35,36)37)40-16-22-23(30)3-2-4-24(22)31/h2-12H,1,13-16H2
InChIKeyNAANTXMPGNCWAC-UHFFFAOYSA-N
XLogP8.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.52
LogP ≤ 58.05
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-methylidenecyclopentyl]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-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene (CID 118212605) is 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclopentyl]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-methylidenecyclopentyl]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-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene is C=C1CCC(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-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
The InChIKey is NAANTXMPGNCWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F9O3S/c1-17-13-14-25(15-17,41(38,39)21-11-9-20(29)10-12-21)18-5-7-19(8-6-18)26(27(32,33)34,28(35,36)37)40-16-22-23(30)3-2-4-24(22)31/h2-12H,1,13-16H2.
What are the key properties of 1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene?
1,3-difluoro-2-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonyl-3-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene has a molecular weight of 608.52 g/mol, XLogP of 8.05, 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-methylidenecyclopentyl]phenyl]propan-2-yl]oxymethyl]benzene is sourced from PubChem (CID 118212605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).