(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C27H21F13O4S2 — CID 23133115

IUPAC(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21OS.C6HF13O3S/c1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h4-15H,1-3H3;(H,20,21,22)/q+1;/p-1
InChIKeyIZYRNFUHOOMCGO-UHFFFAOYSA-M
MW720.57 g/mol
LogP8.64
Rot. Bonds9

About (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 23133115) has the molecular formula C27H21F13O4S2 and a molecular weight of 720.57 g/mol. Its IUPAC name is (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Name(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID23133115
Molecular FormulaC27H21F13O4S2
Molecular Weight720.57 g/mol
Exact Mass720.07
IUPAC Name(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21OS.C6HF13O3S/c1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h4-15H,1-3H3;(H,20,21,22)/q+1;/p-1
InChIKeyIZYRNFUHOOMCGO-UHFFFAOYSA-M
XLogP8.64
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.57
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-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-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 23133115) is (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is IZYRNFUHOOMCGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21OS.C6HF13O3S/c1-16-14-20(15-17(2)21(16)22-3)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19;7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h4-15H,1-3H3;(H,20,21,22)/q+1;/p-1.
What are the key properties of (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 720.57 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 23133115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).