5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C37H27F9O5S3 — CID 175782239

IUPAC5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H27O2S2.C4HF9O3S/c1-34-33(35-2,24-16-20-27(21-17-24)36-26-10-4-3-5-11-26)25-18-22-28(23-19-25)37-31-14-8-6-12-29(31)30-13-7-9-15-32(30)37;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-23H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyBJUZCEFPBHREGL-UHFFFAOYSA-M
MW818.80 g/mol
LogP11.33
Rot. Bonds10

About 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 175782239) has the molecular formula C37H27F9O5S3 and a molecular weight of 818.80 g/mol. Its IUPAC name is 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID175782239
Molecular FormulaC37H27F9O5S3
Molecular Weight818.80 g/mol
Exact Mass818.09
IUPAC Name5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H27O2S2.C4HF9O3S/c1-34-33(35-2,24-16-20-27(21-17-24)36-26-10-4-3-5-11-26)25-18-22-28(23-19-25)37-31-14-8-6-12-29(31)30-13-7-9-15-32(30)37;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-23H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyBJUZCEFPBHREGL-UHFFFAOYSA-M
XLogP11.33
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.80
LogP ≤ 511.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 175782239) is 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COC(OC)(c1ccc(Sc2ccccc2)cc1)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BJUZCEFPBHREGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H27O2S2.C4HF9O3S/c1-34-33(35-2,24-16-20-27(21-17-24)36-26-10-4-3-5-11-26)25-18-22-28(23-19-25)37-31-14-8-6-12-29(31)30-13-7-9-15-32(30)37;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-23H,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 818.80 g/mol, XLogP of 11.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[dimethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]dibenzothiophen-5-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 175782239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).