dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium

C50H73F7OS4+4 — CID 159559961

IUPACdimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
SMILESCCCC[S+](CCCC)CCCC.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C27H26F7OS.C12H27S.C8H11S.C3H9S/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q4*+1
InChIKeyMGMBHMDWTDGJGK-UHFFFAOYSA-N
MW951.39 g/mol
LogP15.20
Rot. Bonds20

About dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium

dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium (PubChem CID 159559961) has the molecular formula C50H73F7OS4+4 and a molecular weight of 951.39 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium.

Molecular Properties

Compound Namedimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
PubChem CID159559961
Molecular FormulaC50H73F7OS4+4
Molecular Weight951.39 g/mol
Exact Mass950.44
IUPAC Namedimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
SMILESCCCC[S+](CCCC)CCCC.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C27H26F7OS.C12H27S.C8H11S.C3H9S/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q4*+1
InChIKeyMGMBHMDWTDGJGK-UHFFFAOYSA-N
XLogP15.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.39
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10007839
Methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
CID 10327967
{4-[3,3-Bis-(3-trifluoromethyl-phenyl)-allylsulfanyl]-2-methyl-phenoxy)-acetic acid methyl ester
CID 10437294
[4-(3-{4'-[3-(4-Methoxycarbonylmethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl)-propylsulfanyl)-2-methyl-phenoxy]-acetic acid methyl ester
CID 10463020
1-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]-4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]benzene
CID 18976474
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CID 19733999
(4-Octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728563
Bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
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(4-Methoxy-3,5-dimethylphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
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(4-Methoxy-3,5-dimethylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
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Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?
The IUPAC name of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium (CID 159559961) is dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium.
What is the SMILES notation for dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?
The canonical SMILES for dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium is CCCC[S+](CCCC)CCCC.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?
The InChIKey is MGMBHMDWTDGJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7OS.C12H27S.C8H11S.C3H9S/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q4*+1.
What are the key properties of dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium?
dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium has a molecular weight of 951.39 g/mol, XLogP of 15.20, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)sulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium is sourced from PubChem (CID 159559961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).