[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C27H21F13O3S2 — CID 87483628

IUPAC[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESCc1cc(C)c(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C27H21F13O3S2/c1-16-14-17(2)21(18(3)15-16)44(19-10-6-4-7-11-19,20-12-8-5-9-13-20)43-45(41,42)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h4-15H,1-3H3
InChIKeyYUYBNGSYYYXZQG-UHFFFAOYSA-N
MW704.57 g/mol
LogP9.85
Rot. Bonds10

About [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 87483628) has the molecular formula C27H21F13O3S2 and a molecular weight of 704.57 g/mol. Its IUPAC name is [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Name[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID87483628
Molecular FormulaC27H21F13O3S2
Molecular Weight704.57 g/mol
Exact Mass704.07
IUPAC Name[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESCc1cc(C)c(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C27H21F13O3S2/c1-16-14-17(2)21(18(3)15-16)44(19-10-6-4-7-11-19,20-12-8-5-9-13-20)43-45(41,42)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h4-15H,1-3H3
InChIKeyYUYBNGSYYYXZQG-UHFFFAOYSA-N
XLogP9.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.57
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-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

Related Compounds

(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461
[(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87483023
[(3-methyl-4-phenylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 140900194
[(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87537653
[naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87557411
[dimethyl(phenyl)-λ4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87263744
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 175504183
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142331758
[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 139975045
[benzyl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141110031
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150

Frequently Asked Questions

What is the IUPAC name of [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 87483628) is [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is Cc1cc(C)c(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is YUYBNGSYYYXZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F13O3S2/c1-16-14-17(2)21(18(3)15-16)44(19-10-6-4-7-11-19,20-12-8-5-9-13-20)43-45(41,42)27(39,40)25(34,35)23(30,31)22(28,29)24(32,33)26(36,37)38/h4-15H,1-3H3.
What are the key properties of [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 704.57 g/mol, XLogP of 9.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 87483628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).