[4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate

C36H51F6OPS — CID 139838121

IUPAC[4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc([SH+]c3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C36H50OS.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-37-34-27-23-32(24-28-34)33-25-29-36(30-26-33)38-35-21-18-17-19-22-35;1-7(2,3,4,5)6/h17-19,21-30H,2-16,20,31H2,1H3;/q;-1/p+1
InChIKeyLJWYRFBVLLGMSV-UHFFFAOYSA-O
MW676.83 g/mol
LogP14.61
Rot. Bonds21

About [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate

[4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate (PubChem CID 139838121) has the molecular formula C36H51F6OPS and a molecular weight of 676.83 g/mol. Its IUPAC name is [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate.

Molecular Properties

Compound Name[4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate
PubChem CID139838121
Molecular FormulaC36H51F6OPS
Molecular Weight676.83 g/mol
Exact Mass676.33
IUPAC Name[4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc([SH+]c3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C36H50OS.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-37-34-27-23-32(24-28-34)33-25-29-36(30-26-33)38-35-21-18-17-19-22-35;1-7(2,3,4,5)6/h17-19,21-30H,2-16,20,31H2,1H3;/q;-1/p+1
InChIKeyLJWYRFBVLLGMSV-UHFFFAOYSA-O
XLogP14.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-pentoxy-4-phenylbenzene
CID 7021155
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
pentoxybenzene;undecane
CID 174778179
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate
CID 139838133

Frequently Asked Questions

What is the IUPAC name of [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate?
The IUPAC name of [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate (CID 139838121) is [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate.
What is the SMILES notation for [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate?
The canonical SMILES for [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate is CCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc([SH+]c3ccccc3)cc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate?
The InChIKey is LJWYRFBVLLGMSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H50OS.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-37-34-27-23-32(24-28-34)33-25-29-36(30-26-33)38-35-21-18-17-19-22-35;1-7(2,3,4,5)6/h17-19,21-30H,2-16,20,31H2,1H3;/q;-1/p+1.
What are the key properties of [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate?
[4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate has a molecular weight of 676.83 g/mol, XLogP of 14.61, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate is sourced from PubChem (CID 139838121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).