1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene

C28H16F10O4S — CID 19987055

IUPAC1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(C(F)(F)C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(C(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C28H16F10O4S/c29-25(30,27(33,34)35)17-3-1-5-21(15-17)41-19-7-11-23(12-8-19)43(39,40)24-13-9-20(10-14-24)42-22-6-2-4-18(16-22)26(31,32)28(36,37)38/h1-16H
InChIKeyOHPRGPVTLCBPFI-UHFFFAOYSA-N
MW638.48 g/mol
LogP9.41
Rot. Bonds8

About 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene

1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene (PubChem CID 19987055) has the molecular formula C28H16F10O4S and a molecular weight of 638.48 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
PubChem CID19987055
Molecular FormulaC28H16F10O4S
Molecular Weight638.48 g/mol
Exact Mass638.06
IUPAC Name1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
SMILESO=S(=O)(c1ccc(Oc2cccc(C(F)(F)C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(C(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C28H16F10O4S/c29-25(30,27(33,34)35)17-3-1-5-21(15-17)41-19-7-11-23(12-8-19)43(39,40)24-13-9-20(10-14-24)42-22-6-2-4-18(16-22)26(31,32)28(36,37)38/h1-16H
InChIKeyOHPRGPVTLCBPFI-UHFFFAOYSA-N
XLogP9.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.48
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene (CID 19987055) is 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene is O=S(=O)(c1ccc(Oc2cccc(C(F)(F)C(F)(F)F)c2)cc1)c1ccc(Oc2cccc(C(F)(F)C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
The InChIKey is OHPRGPVTLCBPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F10O4S/c29-25(30,27(33,34)35)17-3-1-5-21(15-17)41-19-7-11-23(12-8-19)43(39,40)24-13-9-20(10-14-24)42-22-6-2-4-18(16-22)26(31,32)28(36,37)38/h1-16H.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene?
1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene has a molecular weight of 638.48 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 19987055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).