[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

C15H19O3S2+ — CID 57250454

IUPAC[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(C)(C)c2ccccc2)cc1
InChIInChI=1S/C15H18O3S2/c1-13-9-11-15(12-10-13)20(16,17)18-19(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3/p+1
InChIKeyNVRCSWMEOVSVOU-UHFFFAOYSA-O
MW311.45 g/mol
LogP3.82
Rot. Bonds4

About [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 57250454) has the molecular formula C15H19O3S2+ and a molecular weight of 311.45 g/mol. Its IUPAC name is [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
PubChem CID57250454
Molecular FormulaC15H19O3S2+
Molecular Weight311.45 g/mol
Exact Mass311.08
IUPAC Name[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(C)(C)c2ccccc2)cc1
InChIInChI=1S/C15H18O3S2/c1-13-9-11-15(12-10-13)20(16,17)18-19(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3/p+1
InChIKeyNVRCSWMEOVSVOU-UHFFFAOYSA-O
XLogP3.82
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.82
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

benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 91335174
(4-methylphenyl)sulfonyl-(tribenzyl-λ4-sulfanyl)oxidanium
CID 57058311
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1-[bis(benzenesulfonyl)methylsulfonyl]-4-methylbenzene
CID 153470186
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
CID 172832432
CID 172832432
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
CID 143718879
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
[dimethyl-(4-methylphenyl)-λ4-sulfanyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)oxidanium
CID 91539256

Frequently Asked Questions

What is the IUPAC name of [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 57250454) is [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is Cc1ccc(S(=O)(=O)[OH+]S(C)(C)c2ccccc2)cc1.
What is the InChIKey of [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is NVRCSWMEOVSVOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18O3S2/c1-13-9-11-15(12-10-13)20(16,17)18-19(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3/p+1.
What are the key properties of [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 311.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 57250454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).