1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene

C30H20F10O4S — CID 19821208

IUPAC1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene
SMILESFC(C(F)(F)F)C(F)(Oc1ccccc1)Oc1ccc(Sc2ccc(OC(F)(Oc3ccccc3)C(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H20F10O4S/c31-25(27(33,34)35)29(39,41-19-7-3-1-4-8-19)43-21-11-15-23(16-12-21)45-24-17-13-22(14-18-24)44-30(40,26(32)28(36,37)38)42-20-9-5-2-6-10-20/h1-18,25-26H
InChIKeyJKIALHJWYXHKBM-UHFFFAOYSA-N
MW666.53 g/mol
LogP9.80
Rot. Bonds12

About 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene

1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene (PubChem CID 19821208) has the molecular formula C30H20F10O4S and a molecular weight of 666.53 g/mol. Its IUPAC name is 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene
PubChem CID19821208
Molecular FormulaC30H20F10O4S
Molecular Weight666.53 g/mol
Exact Mass666.09
IUPAC Name1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene
SMILESFC(C(F)(F)F)C(F)(Oc1ccccc1)Oc1ccc(Sc2ccc(OC(F)(Oc3ccccc3)C(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H20F10O4S/c31-25(27(33,34)35)29(39,41-19-7-3-1-4-8-19)43-21-11-15-23(16-12-21)45-24-17-13-22(14-18-24)44-30(40,26(32)28(36,37)38)42-20-9-5-2-6-10-20/h1-18,25-26H
InChIKeyJKIALHJWYXHKBM-UHFFFAOYSA-N
XLogP9.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.53
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene?
The IUPAC name of 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene (CID 19821208) is 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene.
What is the SMILES notation for 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene?
The canonical SMILES for 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene is FC(C(F)(F)F)C(F)(Oc1ccccc1)Oc1ccc(Sc2ccc(OC(F)(Oc3ccccc3)C(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene?
The InChIKey is JKIALHJWYXHKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F10O4S/c31-25(27(33,34)35)29(39,41-19-7-3-1-4-8-19)43-21-11-15-23(16-12-21)45-24-17-13-22(14-18-24)44-30(40,26(32)28(36,37)38)42-20-9-5-2-6-10-20/h1-18,25-26H.
What are the key properties of 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene?
1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene has a molecular weight of 666.53 g/mol, XLogP of 9.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)-4-[4-(1,2,3,3,3-pentafluoro-1-phenoxypropoxy)phenyl]sulfanylbenzene is sourced from PubChem (CID 19821208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).