[4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C29H29F9O5S3 — CID 175782246

IUPAC[4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCOC(OCC)(c1ccc(Sc2ccccc2)cc1)c1ccc([S+](C)C)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H29O2S2.C4HF9O3S/c1-5-26-25(27-6-2,21-14-18-24(19-15-21)29(3)4)20-12-16-23(17-13-20)28-22-10-8-7-9-11-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-19H,5-6H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyWUIWEKYEIZDRMX-UHFFFAOYSA-M
MW724.73 g/mol
LogP8.31
Rot. Bonds12

About [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 175782246) has the molecular formula C29H29F9O5S3 and a molecular weight of 724.73 g/mol. Its IUPAC name is [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID175782246
Molecular FormulaC29H29F9O5S3
Molecular Weight724.73 g/mol
Exact Mass724.10
IUPAC Name[4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCOC(OCC)(c1ccc(Sc2ccccc2)cc1)c1ccc([S+](C)C)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H29O2S2.C4HF9O3S/c1-5-26-25(27-6-2,21-14-18-24(19-15-21)29(3)4)20-12-16-23(17-13-20)28-22-10-8-7-9-11-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-19H,5-6H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyWUIWEKYEIZDRMX-UHFFFAOYSA-M
XLogP8.31
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.73
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 175782246) is [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCOC(OCC)(c1ccc(Sc2ccccc2)cc1)c1ccc([S+](C)C)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WUIWEKYEIZDRMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29O2S2.C4HF9O3S/c1-5-26-25(27-6-2,21-14-18-24(19-15-21)29(3)4)20-12-16-23(17-13-20)28-22-10-8-7-9-11-22;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-19H,5-6H2,1-4H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 724.73 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[diethoxy-(4-phenylsulfanylphenyl)methyl]phenyl]-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 175782246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).