methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium

C31H43O3S2+ — CID 57183469

IUPACmethylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(C)(=O)=O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H42O3S2/c1-29(2,3)23-11-17-26(18-12-23)36(34-35(10,32)33,27-19-13-24(14-20-27)30(4,5)6)28-21-15-25(16-22-28)31(7,8)9/h11-22H,1-10H3/p+1
InChIKeyQYTWLVXWXLLGMQ-UHFFFAOYSA-O
MW527.82 g/mol
LogP8.83
Rot. Bonds5

About methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium

methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium (PubChem CID 57183469) has the molecular formula C31H43O3S2+ and a molecular weight of 527.82 g/mol. Its IUPAC name is methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Namemethylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
PubChem CID57183469
Molecular FormulaC31H43O3S2+
Molecular Weight527.82 g/mol
Exact Mass527.26
IUPAC Namemethylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(C)(=O)=O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H42O3S2/c1-29(2,3)23-11-17-26(18-12-23)36(34-35(10,32)33,27-19-13-24(14-20-27)30(4,5)6)28-21-15-25(16-22-28)31(7,8)9/h11-22H,1-10H3/p+1
InChIKeyQYTWLVXWXLLGMQ-UHFFFAOYSA-O
XLogP8.83
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.82
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90912410
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 91006333
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
p-t-Butylbenzenesulfonamide potassium
CID 66748434
[4-(4-tert-butylphenoxy)phenyl]-imino-methyl-oxo-λ6-sulfane
CID 176760379
1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
CID 157161752
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?
The IUPAC name of methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium (CID 57183469) is methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium.
What is the SMILES notation for methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?
The canonical SMILES for methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium is CC(C)(C)c1ccc(S([OH+]S(C)(=O)=O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?
The InChIKey is QYTWLVXWXLLGMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42O3S2/c1-29(2,3)23-11-17-26(18-12-23)36(34-35(10,32)33,27-19-13-24(14-20-27)30(4,5)6)28-21-15-25(16-22-28)31(7,8)9/h11-22H,1-10H3/p+1.
What are the key properties of methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?
methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium has a molecular weight of 527.82 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 57183469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).