[3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium

C34H33F6NO7S4 — CID 159646331

IUPAC[3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium
SMILESCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H18F6NO7S3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-31(24,25)23-32(26,27)15(19,20)14(17,18)16(21,22)33(28,29)30-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h1-15H;7-11H,2-6H2,1H3/q+1;-1
InChIKeyMQZTYJYVMDFLKM-UHFFFAOYSA-N
MW809.89 g/mol
LogP8.71
Rot. Bonds12

About [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium

[3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium (PubChem CID 159646331) has the molecular formula C34H33F6NO7S4 and a molecular weight of 809.89 g/mol. Its IUPAC name is [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium.

Molecular Properties

Compound Name[3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium
PubChem CID159646331
Molecular FormulaC34H33F6NO7S4
Molecular Weight809.89 g/mol
Exact Mass809.10
IUPAC Name[3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium
SMILESCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H18F6NO7S3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-31(24,25)23-32(26,27)15(19,20)14(17,18)16(21,22)33(28,29)30-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h1-15H;7-11H,2-6H2,1H3/q+1;-1
InChIKeyMQZTYJYVMDFLKM-UHFFFAOYSA-N
XLogP8.71
TPSA125.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.89
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium?
The IUPAC name of [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium (CID 159646331) is [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium.
What is the SMILES notation for [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium?
The canonical SMILES for [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium is CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium?
The InChIKey is MQZTYJYVMDFLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C16H18F6NO7S3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-31(24,25)23-32(26,27)15(19,20)14(17,18)16(21,22)33(28,29)30-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h1-15H;7-11H,2-6H2,1H3/q+1;-1.
What are the key properties of [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium?
[3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium has a molecular weight of 809.89 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclohexylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;triphenylsulfanium is sourced from PubChem (CID 159646331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).