[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C37H29F9O5S3 — CID 175782293

IUPAC[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H29O2S2.C4HF9O3S/c1-34-33(35-2,26-18-22-29(23-19-26)36-28-12-6-3-7-13-28)27-20-24-32(25-21-27)37(30-14-8-4-9-15-30)31-16-10-5-11-17-31;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-25H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyGHTOEJPZUHHIEC-UHFFFAOYSA-M
MW820.82 g/mol
LogP10.38
Rot. Bonds12

About [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 175782293) has the molecular formula C37H29F9O5S3 and a molecular weight of 820.82 g/mol. Its IUPAC name is [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID175782293
Molecular FormulaC37H29F9O5S3
Molecular Weight820.82 g/mol
Exact Mass820.10
IUPAC Name[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H29O2S2.C4HF9O3S/c1-34-33(35-2,26-18-22-29(23-19-26)36-28-12-6-3-7-13-28)27-20-24-32(25-21-27)37(30-14-8-4-9-15-30)31-16-10-5-11-17-31;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-25H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyGHTOEJPZUHHIEC-UHFFFAOYSA-M
XLogP10.38
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.82
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;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 [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 175782293) is [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is GHTOEJPZUHHIEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29O2S2.C4HF9O3S/c1-34-33(35-2,26-18-22-29(23-19-26)36-28-12-6-3-7-13-28)27-20-24-32(25-21-27)37(30-14-8-4-9-15-30)31-16-10-5-11-17-31;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-25H,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 820.82 g/mol, XLogP of 10.38, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 175782293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).