dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate

C49H51F6NO8S8 — CID 157342101

IUPACdimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate
SMILESCS(=O)c1ccc(Sc2ccccc2)cc1.CSc1ccc(Sc2ccc(C)cc2)cc1.Cc1ccc(Sc2ccc([S+](C)C)cc2)cc1.O.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccncc1
InChIInChI=1S/C15H17S2.C14H14S2.C13H12OS2.C5H5N.2CHF3O3S.H2O/c1-12-4-6-13(7-5-12)16-14-8-10-15(11-9-14)17(2)3;1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11;1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;/h4-11H,1-3H3;3-10H,1-2H3;2-10H,1H3;1-5H;2*(H,5,6,7);1H2/q+1;;;;;;/p-1
InChIKeyAUSWFVGMNYMUKH-UHFFFAOYSA-M
MW1152.47 g/mol
LogP13.53
Rot. Bonds9

About dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate

dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate (PubChem CID 157342101) has the molecular formula C49H51F6NO8S8 and a molecular weight of 1152.47 g/mol. Its IUPAC name is dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate.

Molecular Properties

Compound Namedimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate
PubChem CID157342101
Molecular FormulaC49H51F6NO8S8
Molecular Weight1152.47 g/mol
Exact Mass1151.13
IUPAC Namedimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate
SMILESCS(=O)c1ccc(Sc2ccccc2)cc1.CSc1ccc(Sc2ccc(C)cc2)cc1.Cc1ccc(Sc2ccc([S+](C)C)cc2)cc1.O.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccncc1
InChIInChI=1S/C15H17S2.C14H14S2.C13H12OS2.C5H5N.2CHF3O3S.H2O/c1-12-4-6-13(7-5-12)16-14-8-10-15(11-9-14)17(2)3;1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11;1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;/h4-11H,1-3H3;3-10H,1-2H3;2-10H,1H3;1-5H;2*(H,5,6,7);1H2/q+1;;;;;;/p-1
InChIKeyAUSWFVGMNYMUKH-UHFFFAOYSA-M
XLogP13.53
TPSA173.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.47
LogP ≤ 513.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate?
The IUPAC name of dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate (CID 157342101) is dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate.
What is the SMILES notation for dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate?
The canonical SMILES for dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate is CS(=O)c1ccc(Sc2ccccc2)cc1.CSc1ccc(Sc2ccc(C)cc2)cc1.Cc1ccc(Sc2ccc([S+](C)C)cc2)cc1.O.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccncc1.
What is the InChIKey of dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate?
The InChIKey is AUSWFVGMNYMUKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17S2.C14H14S2.C13H12OS2.C5H5N.2CHF3O3S.H2O/c1-12-4-6-13(7-5-12)16-14-8-10-15(11-9-14)17(2)3;1-11-3-5-13(6-4-11)16-14-9-7-12(15-2)8-10-14;1-16(14)13-9-7-12(8-10-13)15-11-5-3-2-4-6-11;1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;/h4-11H,1-3H3;3-10H,1-2H3;2-10H,1H3;1-5H;2*(H,5,6,7);1H2/q+1;;;;;;/p-1.
What are the key properties of dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate?
dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate has a molecular weight of 1152.47 g/mol, XLogP of 13.53, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(4-methylphenyl)sulfanylphenyl]sulfanium;1-methyl-4-(4-methylsulfanylphenyl)sulfanylbenzene;1-methylsulfinyl-4-phenylsulfanylbenzene;pyridine;trifluoromethanesulfonate;trifluoromethanesulfonic acid;hydrate is sourced from PubChem (CID 157342101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).