[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium

C34H37F2O3S+ — CID 58830697

IUPAC[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2[S+](c2ccc(OCF)cc2)c2ccc(OCF)cc2)cc1
InChIInChI=1S/C34H37F2O3S/c1-33(2,3)24-7-10-28(11-8-24)39-31-20-9-25(34(4,5)6)21-32(31)40(29-16-12-26(13-17-29)37-22-35)30-18-14-27(15-19-30)38-23-36/h7-21H,22-23H2,1-6H3/q+1
InChIKeyRELQUYQCKRLOSV-UHFFFAOYSA-N
MW563.73 g/mol
LogP9.78
Rot. Bonds9

About [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium

[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium (PubChem CID 58830697) has the molecular formula C34H37F2O3S+ and a molecular weight of 563.73 g/mol. Its IUPAC name is [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium
PubChem CID58830697
Molecular FormulaC34H37F2O3S+
Molecular Weight563.73 g/mol
Exact Mass563.24
IUPAC Name[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2[S+](c2ccc(OCF)cc2)c2ccc(OCF)cc2)cc1
InChIInChI=1S/C34H37F2O3S/c1-33(2,3)24-7-10-28(11-8-24)39-31-20-9-25(34(4,5)6)21-32(31)40(29-16-12-26(13-17-29)37-22-35)30-18-14-27(15-19-30)38-23-36/h7-21H,22-23H2,1-6H3/q+1
InChIKeyRELQUYQCKRLOSV-UHFFFAOYSA-N
XLogP9.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 59.78
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

1-(4-Bromobutoxy)-2-[2-(4-bromobutoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 168290768
Propan-2-one;5,11,17,23-tetratert-butyl-2,14-dimethyl-25,26,27,28-tetrapropoxy-8,20-dithia-2,14-dithioniapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene;bis(trifluoromethanesulfonate)
CID 139092195
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-(tert-butyl)phenyl)sulfane
CID 162623266
(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)(m-tolyl)sulfane
CID 162623344
1-(2,2-Diphenyl-1-phenylsulfanylethenyl)-4-ethoxybenzene
CID 101602176
4-Tert-butyl-1-methoxy-2-(4-methylphenyl)sulfanylbenzene
CID 135045163
4-[4-(4-Ethoxyphenyl)-4-methylpentyl]-1-fluoro-2-(phenylsulfanyl)benzene
CID 13556496
1-Ethoxy-4-[1,1,1-trifluoro-3-[(3-phenylsulfanylphenyl)methoxy]propan-2-yl]benzene
CID 14580828
1-(2-Phenylpropan-2-yl)-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996457
1-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996464
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium?
The IUPAC name of [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium (CID 58830697) is [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium?
The canonical SMILES for [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium is CC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2[S+](c2ccc(OCF)cc2)c2ccc(OCF)cc2)cc1.
What is the InChIKey of [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium?
The InChIKey is RELQUYQCKRLOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2O3S/c1-33(2,3)24-7-10-28(11-8-24)39-31-20-9-25(34(4,5)6)21-32(31)40(29-16-12-26(13-17-29)37-22-35)30-18-14-27(15-19-30)38-23-36/h7-21H,22-23H2,1-6H3/q+1.
What are the key properties of [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium?
[5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium has a molecular weight of 563.73 g/mol, XLogP of 9.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-(4-tert-butylphenoxy)phenyl]-bis[4-(fluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 58830697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).