1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid

C23H25F3O3S2 — CID 173055994

IUPAC1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid
SMILESCC(C)Cc1ccc(S)cc1.O=S(=O)(O)C(F)(F)F.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H14S.CHF3O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(2)7-9-3-5-10(11)6-4-9;2-1(3,4)8(5,6)7/h1-10H;3-6,8,11H,7H2,1-2H3;(H,5,6,7)
InChIKeyPWLMKMBUCCLJPC-UHFFFAOYSA-N
MW470.58 g/mol
LogP6.92
Rot. Bonds3

About 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid

1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid (PubChem CID 173055994) has the molecular formula C23H25F3O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid
PubChem CID173055994
Molecular FormulaC23H25F3O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Name1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid
SMILESCC(C)Cc1ccc(S)cc1.O=S(=O)(O)C(F)(F)F.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C10H14S.CHF3O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(2)7-9-3-5-10(11)6-4-9;2-1(3,4)8(5,6)7/h1-10H;3-6,8,11H,7H2,1-2H3;(H,5,6,7)
InChIKeyPWLMKMBUCCLJPC-UHFFFAOYSA-N
XLogP6.92
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylpropyl)-1,2-diphenylbenzene;trifluoromethanesulfonic acid
CID 158718843
ethane;4-(2-methylpropyl)benzenethiol
CID 143751683
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
ethane;2-methylpropylbenzene
CID 162200929
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269
formic acid;2-methylpropylbenzene
CID 162001374
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
5-[4-(2-methylpropyl)phenyl]-2-(trifluoromethyl)benzoic acid
CID 172652338
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 172652344

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid?
The IUPAC name of 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid (CID 173055994) is 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid?
The canonical SMILES for 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid is CC(C)Cc1ccc(S)cc1.O=S(=O)(O)C(F)(F)F.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid?
The InChIKey is PWLMKMBUCCLJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C10H14S.CHF3O3S/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-8(2)7-9-3-5-10(11)6-4-9;2-1(3,4)8(5,6)7/h1-10H;3-6,8,11H,7H2,1-2H3;(H,5,6,7).
What are the key properties of 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid?
1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid has a molecular weight of 470.58 g/mol, XLogP of 6.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 173055994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).