[2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C37H25F9O5S2 — CID 158323507

IUPAC[2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc2cc(C(=O)C#Cc3ccc(C)cc3)ccc2c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H25O2S.C4HF9O3S/c1-24-13-15-25(16-14-24)17-21-31(34)27-18-20-30-26(23-27)19-22-32(35-2)33(30)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16,18-20,22-23H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyGPDAQWWWPJPVBH-UHFFFAOYSA-M
MW784.72 g/mol
LogP9.44
Rot. Bonds8

About [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 158323507) has the molecular formula C37H25F9O5S2 and a molecular weight of 784.72 g/mol. Its IUPAC name is [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID158323507
Molecular FormulaC37H25F9O5S2
Molecular Weight784.72 g/mol
Exact Mass784.10
IUPAC Name[2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc2cc(C(=O)C#Cc3ccc(C)cc3)ccc2c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H25O2S.C4HF9O3S/c1-24-13-15-25(16-14-24)17-21-31(34)27-18-20-30-26(23-27)19-22-32(35-2)33(30)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16,18-20,22-23H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyGPDAQWWWPJPVBH-UHFFFAOYSA-M
XLogP9.44
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.72
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-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 [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 158323507) is [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc2cc(C(=O)C#Cc3ccc(C)cc3)ccc2c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is GPDAQWWWPJPVBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H25O2S.C4HF9O3S/c1-24-13-15-25(16-14-24)17-21-31(34)27-18-20-30-26(23-27)19-22-32(35-2)33(30)36(28-9-5-3-6-10-28)29-11-7-4-8-12-29;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16,18-20,22-23H,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 784.72 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-6-[3-(4-methylphenyl)prop-2-ynoyl]naphthalen-1-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 158323507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).