[2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate

C50H79F6O2PS — CID 139838133

IUPAC[2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc([SH2+])c(-c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C50H78O2S.F6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-47-36-31-44(32-37-47)46-35-40-50(53)49(43-46)45-33-38-48(39-34-45)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h31-40,43,53H,3-30,41-42H2,1-2H3;/q;-1/p+1
InChIKeyWASVDRFQLCQDEC-UHFFFAOYSA-O
MW889.21 g/mol
LogP19.49
Rot. Bonds34

About [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate

[2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate (PubChem CID 139838133) has the molecular formula C50H79F6O2PS and a molecular weight of 889.21 g/mol. Its IUPAC name is [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate.

Molecular Properties

Compound Name[2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate
PubChem CID139838133
Molecular FormulaC50H79F6O2PS
Molecular Weight889.21 g/mol
Exact Mass888.54
IUPAC Name[2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc([SH2+])c(-c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C50H78O2S.F6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-47-36-31-44(32-37-47)46-35-40-50(53)49(43-46)45-33-38-48(39-34-45)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h31-40,43,53H,3-30,41-42H2,1-2H3;/q;-1/p+1
InChIKeyWASVDRFQLCQDEC-UHFFFAOYSA-O
XLogP19.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.21
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2,4-bis(4-hexadecoxyphenyl)benzenethiol
CID 139838134
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
[4-(4-octadecoxyphenyl)phenyl]-phenylsulfanium hexafluorophosphate
CID 139838121
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate?
The IUPAC name of [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate (CID 139838133) is [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate.
What is the SMILES notation for [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate?
The canonical SMILES for [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate is CCCCCCCCCCCCCCCCOc1ccc(-c2ccc([SH2+])c(-c3ccc(OCCCCCCCCCCCCCCCC)cc3)c2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate?
The InChIKey is WASVDRFQLCQDEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H78O2S.F6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-47-36-31-44(32-37-47)46-35-40-50(53)49(43-46)45-33-38-48(39-34-45)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h31-40,43,53H,3-30,41-42H2,1-2H3;/q;-1/p+1.
What are the key properties of [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate?
[2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate has a molecular weight of 889.21 g/mol, XLogP of 19.49, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(4-hexadecoxyphenyl)phenyl]sulfanium hexafluorophosphate is sourced from PubChem (CID 139838133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).