bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium

C31H30F3S+ — CID 42604677

IUPACbis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium
SMILESCC(C)(c1ccccc1)c1ccc([S+](c2ccc(C(C)(C)c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H30F3S/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)35(31(32,33)34)28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22H,1-4H3/q+1
InChIKeyRFZPTJRGVLJUFO-UHFFFAOYSA-N
MW491.64 g/mol
LogP8.89
Rot. Bonds6

About bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium

bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium (PubChem CID 42604677) has the molecular formula C31H30F3S+ and a molecular weight of 491.64 g/mol. Its IUPAC name is bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium.

Molecular Properties

Compound Namebis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium
PubChem CID42604677
Molecular FormulaC31H30F3S+
Molecular Weight491.64 g/mol
Exact Mass491.20
IUPAC Namebis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium
SMILESCC(C)(c1ccccc1)c1ccc([S+](c2ccc(C(C)(C)c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H30F3S/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)35(31(32,33)34)28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22H,1-4H3/q+1
InChIKeyRFZPTJRGVLJUFO-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropan-2-ylbenzene
CID 13065
copper;tetrakis(4-(2-phenylpropan-2-yl)phenol)
CID 87921790
1,1-difluoroethylbenzene
CID 10942535
CID 171375456
CID 171375456
dimethyl(diphenyl)silane;2-phenylpropan-2-ylbenzene
CID 159821402
trihydroxy-[4-(2-phenylpropan-2-yl)phenyl]phosphanium
CID 175105136
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene
CID 20557378
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
1-fluoro-4-[2-(4-fluorophenyl)propan-2-yl]benzene
CID 22572271
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
ethane;bis(trifluoromethylbenzene)
CID 142912000

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium?
The IUPAC name of bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium (CID 42604677) is bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium.
What is the SMILES notation for bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium?
The canonical SMILES for bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium is CC(C)(c1ccccc1)c1ccc([S+](c2ccc(C(C)(C)c3ccccc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium?
The InChIKey is RFZPTJRGVLJUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3S/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)35(31(32,33)34)28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22H,1-4H3/q+1.
What are the key properties of bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium?
bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium has a molecular weight of 491.64 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-phenylpropan-2-yl)phenyl]-(trifluoromethyl)sulfanium is sourced from PubChem (CID 42604677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).