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

C32H38F3O9S2+ — CID 57142735

IUPAC[(3-methylphenyl)-bis[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)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C32H37F3O9S2/c1-22-9-8-10-27(19-22)45(44-46(38,39)32(33,34)35,25-15-11-23(12-16-25)40-20-28(36)42-30(2,3)4)26-17-13-24(14-18-26)41-21-29(37)43-31(5,6)7/h8-19H,20-21H2,1-7H3/p+1
InChIKeyWMJLOVMYJITMGI-UHFFFAOYSA-O
MW687.77 g/mol
LogP7.58
Rot. Bonds11

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

[(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 57142735) has the molecular formula C32H38F3O9S2+ and a molecular weight of 687.77 g/mol. Its IUPAC name is [(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID57142735
Molecular FormulaC32H38F3O9S2+
Molecular Weight687.77 g/mol
Exact Mass687.19
IUPAC Name[(3-methylphenyl)-bis[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)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C32H37F3O9S2/c1-22-9-8-10-27(19-22)45(44-46(38,39)32(33,34)35,25-15-11-23(12-16-25)40-20-28(36)42-30(2,3)4)26-17-13-24(14-18-26)41-21-29(37)43-31(5,6)7/h8-19H,20-21H2,1-7H3/p+1
InChIKeyWMJLOVMYJITMGI-UHFFFAOYSA-O
XLogP7.58
TPSA118.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
Boc-methoxyphenyldiphenylsulfonium triflate
CID 16213834
Tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate
CID 2782317
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy] acetate, triflate salt
CID 2782318
{4-[4-(4-Trifluoromethanesulfonyl-phenoxy)-benzenesulfonyl]-phenoxy}-acetic acid ethyl ester
CID 9937257
2-[2-Methyl-4-[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
CID 10115622
2-[2-Methyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetic acid
CID 10138652
2-[2-Methyl-4-[3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]sulfanylphenoxy]acetic acid
CID 10162597
{2-Methyl-4-[3-methyl-4-(4-trifluoromethyl-benzyloxy)-phenylsulfanyl]-phenoxy}-acetic acid
CID 10276457
4-[[3-Methyl-4-(4-trifluoromethyl-benzyloxy)phenyl]sulfanyl]-2-propylphenoxy-acetic acid
CID 10300056

Frequently Asked Questions

What is the IUPAC name of [(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 57142735) is [(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [(3-methylphenyl)-bis[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)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of [(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is WMJLOVMYJITMGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37F3O9S2/c1-22-9-8-10-27(19-22)45(44-46(38,39)32(33,34)35,25-15-11-23(12-16-25)40-20-28(36)42-30(2,3)4)26-17-13-24(14-18-26)41-21-29(37)43-31(5,6)7/h8-19H,20-21H2,1-7H3/p+1.
What are the key properties of [(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 687.77 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 57142735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).