[4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone

C34H23F5O4S — CID 19821210

IUPAC[4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone
SMILESO=C(c1ccc(OC(F)(Oc2cccc(Oc3ccccc3)c2)C(F)C(F)(F)F)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C34H23F5O4S/c35-32(33(36,37)38)34(39,43-28-11-7-10-27(22-28)41-25-8-3-1-4-9-25)42-26-18-14-23(15-19-26)31(40)24-16-20-30(21-17-24)44-29-12-5-2-6-13-29/h1-22,32H
InChIKeyKHFGNLMFJYLQEI-UHFFFAOYSA-N
MW622.61 g/mol
LogP9.84
Rot. Bonds11

About [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone

[4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone (PubChem CID 19821210) has the molecular formula C34H23F5O4S and a molecular weight of 622.61 g/mol. Its IUPAC name is [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone
PubChem CID19821210
Molecular FormulaC34H23F5O4S
Molecular Weight622.61 g/mol
Exact Mass622.12
IUPAC Name[4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone
SMILESO=C(c1ccc(OC(F)(Oc2cccc(Oc3ccccc3)c2)C(F)C(F)(F)F)cc1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C34H23F5O4S/c35-32(33(36,37)38)34(39,43-28-11-7-10-27(22-28)41-25-8-3-1-4-9-25)42-26-18-14-23(15-19-26)31(40)24-16-20-30(21-17-24)44-29-12-5-2-6-13-29/h1-22,32H
InChIKeyKHFGNLMFJYLQEI-UHFFFAOYSA-N
XLogP9.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 59.84
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 [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone?
The IUPAC name of [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone (CID 19821210) is [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone.
What is the SMILES notation for [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone?
The canonical SMILES for [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone is O=C(c1ccc(OC(F)(Oc2cccc(Oc3ccccc3)c2)C(F)C(F)(F)F)cc1)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone?
The InChIKey is KHFGNLMFJYLQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23F5O4S/c35-32(33(36,37)38)34(39,43-28-11-7-10-27(22-28)41-25-8-3-1-4-9-25)42-26-18-14-23(15-19-26)31(40)24-16-20-30(21-17-24)44-29-12-5-2-6-13-29/h1-22,32H.
What are the key properties of [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone?
[4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone has a molecular weight of 622.61 g/mol, XLogP of 9.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2,3,3,3-pentafluoro-1-(3-phenoxyphenoxy)propoxy]phenyl]-(4-phenylsulfanylphenyl)methanone is sourced from PubChem (CID 19821210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).