[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C27H30F3O6S2+ — CID 57109374

IUPAC[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCc1cccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C27H29F3O6S2/c1-19-8-6-10-23(16-19)37(24-11-7-9-20(2)17-24,36-38(32,33)27(28,29)30)22-14-12-21(13-15-22)34-18-25(31)35-26(3,4)5/h6-17H,18H2,1-5H3/p+1
InChIKeySDZDOHUYEHFGBN-UHFFFAOYSA-O
MW571.66 g/mol
LogP7.16
Rot. Bonds8

About [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 57109374) has the molecular formula C27H30F3O6S2+ and a molecular weight of 571.66 g/mol. Its IUPAC name is [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID57109374
Molecular FormulaC27H30F3O6S2+
Molecular Weight571.66 g/mol
Exact Mass571.14
IUPAC Name[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCc1cccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C27H29F3O6S2/c1-19-8-6-10-23(16-19)37(24-11-7-9-20(2)17-24,36-38(32,33)27(28,29)30)22-14-12-21(13-15-22)34-18-25(31)35-26(3,4)5/h6-17H,18H2,1-5H3/p+1
InChIKeySDZDOHUYEHFGBN-UHFFFAOYSA-O
XLogP7.16
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol
CID 171928216
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
CID 57058302
[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
tert-butyl 2-[tert-butyl-(3-methylphenyl)sulfonylamino]acetate
CID 3390799
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
[hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium
CID 123593440
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
CID 22901787
[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90912410
tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535033
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013

Frequently Asked Questions

What is the IUPAC name of [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 57109374) is [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is Cc1cccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C)c2)c1.
What is the InChIKey of [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is SDZDOHUYEHFGBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29F3O6S2/c1-19-8-6-10-23(16-19)37(24-11-7-9-20(2)17-24,36-38(32,33)27(28,29)30)22-14-12-21(13-15-22)34-18-25(31)35-26(3,4)5/h6-17H,18H2,1-5H3/p+1.
What are the key properties of [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 571.66 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 57109374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).