4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid

C23H23F3O3S — CID 158718843

IUPAC4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
SMILESCC(C)Cc1ccc(-c2ccccc2)c(-c2ccccc2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C22H22.CHF3O3S/c1-17(2)15-18-13-14-21(19-9-5-3-6-10-19)22(16-18)20-11-7-4-8-12-20;2-1(3,4)8(5,6)7/h3-14,16-17H,15H2,1-2H3;(H,5,6,7)
InChIKeyIJQRGXJYPWDNAI-UHFFFAOYSA-N
MW436.50 g/mol
LogP6.61
Rot. Bonds4

About 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid

4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid (PubChem CID 158718843) has the molecular formula C23H23F3O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
PubChem CID158718843
Molecular FormulaC23H23F3O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
SMILESCC(C)Cc1ccc(-c2ccccc2)c(-c2ccccc2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C22H22.CHF3O3S/c1-17(2)15-18-13-14-21(19-9-5-3-6-10-19)22(16-18)20-11-7-4-8-12-20;2-1(3,4)8(5,6)7/h3-14,16-17H,15H2,1-2H3;(H,5,6,7)
InChIKeyIJQRGXJYPWDNAI-UHFFFAOYSA-N
XLogP6.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid
CID 173055994
4-methylsulfonyl-1,2-diphenylbenzene;sulfane;trifluoromethanesulfonic acid
CID 174583563
3-[[2-(4-chlorophenyl)-4-(2-methylpropyl)phenyl]methylsulfonyl]-1,1,1-trifluoropropan-2-one
CID 91418618
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
(2S)-2-amino-3-[4-phenyl-3-(trifluoromethyl)phenyl]-N-propan-2-ylpropanamide
CID 126622264
1-(4-methyl-3-phenylphenyl)propan-2-ol
CID 117325758
6-(2-methylpropyl)-3-sulfanylidene-2-benzofuran-1-one
CID 139672308
(3,4-diphenylphenyl)methanamine
CID 174401792
4-(nitrosomethyl)-1,2-diphenylbenzene
CID 91485748
5-fluoro-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423881
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]acetic acid
CID 116545513
3-[2,2-bis(trifluoromethylsulfonyl)ethyl]-2,6-diphenylphenol
CID 86712044

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid?
The IUPAC name of 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid (CID 158718843) is 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid?
The canonical SMILES for 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid is CC(C)Cc1ccc(-c2ccccc2)c(-c2ccccc2)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid?
The InChIKey is IJQRGXJYPWDNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.CHF3O3S/c1-17(2)15-18-13-14-21(19-9-5-3-6-10-19)22(16-18)20-11-7-4-8-12-20;2-1(3,4)8(5,6)7/h3-14,16-17H,15H2,1-2H3;(H,5,6,7).
What are the key properties of 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid?
4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid has a molecular weight of 436.50 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 158718843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).