1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene

C32H16F18OS2 — CID 19733999

IUPAC1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cccc(Sc2ccc(Oc3cccc(Sc4cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)c3)cc2)c1
InChIInChI=1S/C32H16F18OS2/c33-25(34,27(37,38)29(41,42)31(45,46)47)17-4-1-7-22(14-17)52-21-12-10-19(11-13-21)51-20-6-3-9-24(16-20)53-23-8-2-5-18(15-23)26(35,36)28(39,40)30(43,44)32(48,49)50/h1-16H
InChIKeyVMPNKQAZDKWNMC-UHFFFAOYSA-N
MW822.58 g/mol
LogP13.63
Rot. Bonds12

About 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene

1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene (PubChem CID 19733999) has the molecular formula C32H16F18OS2 and a molecular weight of 822.58 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene
PubChem CID19733999
Molecular FormulaC32H16F18OS2
Molecular Weight822.58 g/mol
Exact Mass822.04
IUPAC Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cccc(Sc2ccc(Oc3cccc(Sc4cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)c3)cc2)c1
InChIInChI=1S/C32H16F18OS2/c33-25(34,27(37,38)29(41,42)31(45,46)47)17-4-1-7-22(14-17)52-21-12-10-19(11-13-21)51-20-6-3-9-24(16-20)53-23-8-2-5-18(15-23)26(35,36)28(39,40)30(43,44)32(48,49)50/h1-16H
InChIKeyVMPNKQAZDKWNMC-UHFFFAOYSA-N
XLogP13.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.58
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene (CID 19733999) is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1cccc(Sc2ccc(Oc3cccc(Sc4cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)c3)cc2)c1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene?
The InChIKey is VMPNKQAZDKWNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F18OS2/c33-25(34,27(37,38)29(41,42)31(45,46)47)17-4-1-7-22(14-17)52-21-12-10-19(11-13-21)51-20-6-3-9-24(16-20)53-23-8-2-5-18(15-23)26(35,36)28(39,40)30(43,44)32(48,49)50/h1-16H.
What are the key properties of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene?
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene has a molecular weight of 822.58 g/mol, XLogP of 13.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-[3-[4-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylphenoxy]phenyl]sulfanylbenzene is sourced from PubChem (CID 19733999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).