[5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium

C28H21F6O3S+ — CID 58833453

IUPAC[5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCc1ccc(Oc2ccc(C)cc2[S+](c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F6O3S/c1-18-3-6-20(7-4-18)35-25-16-5-19(2)17-26(25)38(23-12-8-21(9-13-23)36-27(29,30)31)24-14-10-22(11-15-24)37-28(32,33)34/h3-17H,1-2H3/q+1
InChIKeyRNVABSURXREDAU-UHFFFAOYSA-N
MW551.53 g/mol
LogP8.99
Rot. Bonds7

About [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium

[5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 58833453) has the molecular formula C28H21F6O3S+ and a molecular weight of 551.53 g/mol. Its IUPAC name is [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium
PubChem CID58833453
Molecular FormulaC28H21F6O3S+
Molecular Weight551.53 g/mol
Exact Mass551.11
IUPAC Name[5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium
SMILESCc1ccc(Oc2ccc(C)cc2[S+](c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F6O3S/c1-18-3-6-20(7-4-18)35-25-16-5-19(2)17-26(25)38(23-12-8-21(9-13-23)36-27(29,30)31)24-14-10-22(11-15-24)37-28(32,33)34/h3-17H,1-2H3/q+1
InChIKeyRNVABSURXREDAU-UHFFFAOYSA-N
XLogP8.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,8-Dimethylphenoxathiin
CID 186060
2-Methylphenoxathiin
CID 138662
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(m-tolyl)sulfane
CID 162623347
2-Fluoro-8-methylphenoxathiine
CID 85865703
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)phenol
CID 162623293
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-methoxyphenyl)sulfane
CID 162623307
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-fluorophenyl)sulfane
CID 162623324
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(phenyl)sulfane
CID 162623327
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-methoxyphenyl)sulfane
CID 162623329
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(phenyl)sulfane
CID 162623330
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-(trifluoromethyl)phenyl)sulfane
CID 162623333
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(m-tolyl)sulfane
CID 162623344

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium (CID 58833453) is [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium is Cc1ccc(Oc2ccc(C)cc2[S+](c2ccc(OC(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is RNVABSURXREDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6O3S/c1-18-3-6-20(7-4-18)35-25-16-5-19(2)17-26(25)38(23-12-8-21(9-13-23)36-27(29,30)31)24-14-10-22(11-15-24)37-28(32,33)34/h3-17H,1-2H3/q+1.
What are the key properties of [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium?
[5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 551.53 g/mol, XLogP of 8.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(4-methylphenoxy)phenyl]-bis[4-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 58833453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).