pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane

C17H19F5S — CID 54134120

IUPACpentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane
SMILESCCCc1ccc(CCc2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C17H19F5S/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(13-11-16)23(18,19,20,21)22/h4-7,10-13H,2-3,8-9H2,1H3
InChIKeyNWLKWQAGGDMOCW-UHFFFAOYSA-N
MW350.40 g/mol
LogP7.08
Rot. Bonds6

About pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane

pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane (PubChem CID 54134120) has the molecular formula C17H19F5S and a molecular weight of 350.40 g/mol. Its IUPAC name is pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane
PubChem CID54134120
Molecular FormulaC17H19F5S
Molecular Weight350.40 g/mol
Exact Mass350.11
IUPAC Namepentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane
SMILESCCCc1ccc(CCc2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C17H19F5S/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(13-11-16)23(18,19,20,21)22/h4-7,10-13H,2-3,8-9H2,1H3
InChIKeyNWLKWQAGGDMOCW-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane (CID 54134120) is pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane is CCCc1ccc(CCc2ccc(S(F)(F)(F)(F)F)cc2)cc1.
What is the InChIKey of pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane?
The InChIKey is NWLKWQAGGDMOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5S/c1-2-3-14-4-6-15(7-5-14)8-9-16-10-12-17(13-11-16)23(18,19,20,21)22/h4-7,10-13H,2-3,8-9H2,1H3.
What are the key properties of pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane has a molecular weight of 350.40 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[2-(4-propylphenyl)ethyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 54134120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).