1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one

C26H31F5O2S — CID 18976516

IUPAC1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C26H31F5O2S/c1-2-23(20-10-5-3-6-11-20)24(32)21-12-14-22(15-13-21)33-17-7-4-8-18-34-19-9-16-25(27,28)26(29,30)31/h3,5-6,10-15,23H,2,4,7-9,16-19H2,1H3
InChIKeyJMMLSAMFCAVFCS-UHFFFAOYSA-N
MW502.59 g/mol
LogP8.32
Rot. Bonds15

About 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one

1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one (PubChem CID 18976516) has the molecular formula C26H31F5O2S and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one
PubChem CID18976516
Molecular FormulaC26H31F5O2S
Molecular Weight502.59 g/mol
Exact Mass502.20
IUPAC Name1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C26H31F5O2S/c1-2-23(20-10-5-3-6-11-20)24(32)21-12-14-22(15-13-21)33-17-7-4-8-18-34-19-9-16-25(27,28)26(29,30)31/h3,5-6,10-15,23H,2,4,7-9,16-19H2,1H3
InChIKeyJMMLSAMFCAVFCS-UHFFFAOYSA-N
XLogP8.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one (CID 18976516) is 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one is CCC(C(=O)c1ccc(OCCCCCSCCCC(F)(F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one?
The InChIKey is JMMLSAMFCAVFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5O2S/c1-2-23(20-10-5-3-6-11-20)24(32)21-12-14-22(15-13-21)33-17-7-4-8-18-34-19-9-16-25(27,28)26(29,30)31/h3,5-6,10-15,23H,2,4,7-9,16-19H2,1H3.
What are the key properties of 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one?
1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one has a molecular weight of 502.59 g/mol, XLogP of 8.32, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbutan-1-one is sourced from PubChem (CID 18976516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).