[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

C44H36F18O7S4 — CID 87118736

IUPAC[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESCCCCOc1ccc([S+]2CCCC2c2ccccc2[S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H36OS2.2C4HF9O3S/c1-2-3-26-37-33-24-25-35(31-20-11-10-19-30(31)33)38-27-14-23-34(38)32-21-12-13-22-36(32)39(28-15-6-4-7-16-28)29-17-8-5-9-18-29;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-13,15-22,24-25,34H,2-3,14,23,26-27H2,1H3;2*(H,14,15,16)/q+2;;/p-2
InChIKeyUBHKOEJJUSPECN-UHFFFAOYSA-L
MW1147.00 g/mol
LogP13.54
Rot. Bonds15

About [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)

[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (PubChem CID 87118736) has the molecular formula C44H36F18O7S4 and a molecular weight of 1147.00 g/mol. Its IUPAC name is [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).

Molecular Properties

Compound Name[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
PubChem CID87118736
Molecular FormulaC44H36F18O7S4
Molecular Weight1147.00 g/mol
Exact Mass1146.11
IUPAC Name[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
SMILESCCCCOc1ccc([S+]2CCCC2c2ccccc2[S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H36OS2.2C4HF9O3S/c1-2-3-26-37-33-24-25-35(31-20-11-10-19-30(31)33)38-27-14-23-34(38)32-21-12-13-22-36(32)39(28-15-6-4-7-16-28)29-17-8-5-9-18-29;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-13,15-22,24-25,34H,2-3,14,23,26-27H2,1H3;2*(H,14,15,16)/q+2;;/p-2
InChIKeyUBHKOEJJUSPECN-UHFFFAOYSA-L
XLogP13.54
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.00
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The IUPAC name of [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) (CID 87118736) is [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate).
What is the SMILES notation for [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The canonical SMILES for [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is CCCCOc1ccc([S+]2CCCC2c2ccccc2[S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
The InChIKey is UBHKOEJJUSPECN-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H36OS2.2C4HF9O3S/c1-2-3-26-37-33-24-25-35(31-20-11-10-19-30(31)33)38-27-14-23-34(38)32-21-12-13-22-36(32)39(28-15-6-4-7-16-28)29-17-8-5-9-18-29;2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-13,15-22,24-25,34H,2-3,14,23,26-27H2,1H3;2*(H,14,15,16)/q+2;;/p-2.
What are the key properties of [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)?
[2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) has a molecular weight of 1147.00 g/mol, XLogP of 13.54, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate) is sourced from PubChem (CID 87118736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).