bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

C25H24F6O4S2 — CID 131733662

IUPACbis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESCc1cc(C)cc([S+](c2ccc(F)cc2)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C22H22FS.C3H3F5O4S/c1-15-9-16(2)12-21(11-15)24(20-7-5-19(23)6-8-20)22-13-17(3)10-18(4)14-22;4-2(5,6)1(9)3(7,8)13(10,11)12/h5-14H,1-4H3;1,9H,(H,10,11,12)/q+1;/p-1
InChIKeyOOFUHRFFQGWSNL-UHFFFAOYSA-M
MW566.59 g/mol
LogP6.20
Rot. Bonds5

About bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (PubChem CID 131733662) has the molecular formula C25H24F6O4S2 and a molecular weight of 566.59 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
PubChem CID131733662
Molecular FormulaC25H24F6O4S2
Molecular Weight566.59 g/mol
Exact Mass566.10
IUPAC Namebis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESCc1cc(C)cc([S+](c2ccc(F)cc2)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C22H22FS.C3H3F5O4S/c1-15-9-16(2)12-21(11-15)24(20-7-5-19(23)6-8-20)22-13-17(3)10-18(4)14-22;4-2(5,6)1(9)3(7,8)13(10,11)12/h5-14H,1-4H3;1,9H,(H,10,11,12)/q+1;/p-1
InChIKeyOOFUHRFFQGWSNL-UHFFFAOYSA-M
XLogP6.20
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The IUPAC name of bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (CID 131733662) is bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The canonical SMILES for bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is Cc1cc(C)cc([S+](c2ccc(F)cc2)c2cc(C)cc(C)c2)c1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The InChIKey is OOFUHRFFQGWSNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22FS.C3H3F5O4S/c1-15-9-16(2)12-21(11-15)24(20-7-5-19(23)6-8-20)22-13-17(3)10-18(4)14-22;4-2(5,6)1(9)3(7,8)13(10,11)12/h5-14H,1-4H3;1,9H,(H,10,11,12)/q+1;/p-1.
What are the key properties of bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate has a molecular weight of 566.59 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 131733662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).