1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid

C26H19F3O3S — CID 158777181

IUPAC1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(F)(F)F)cc1.c1ccc(-c2cccc3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C19H14.C7H5F3O3S/c1-2-7-14(8-3-1)16-11-6-12-18-17-10-5-4-9-15(17)13-19(16)18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-12H,13H2;1-4H,(H,11,12,13)
InChIKeyIQPMYLJIXHDOSJ-UHFFFAOYSA-N
MW468.50 g/mol
LogP6.88
Rot. Bonds2

About 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid

1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 158777181) has the molecular formula C26H19F3O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid
PubChem CID158777181
Molecular FormulaC26H19F3O3S
Molecular Weight468.50 g/mol
Exact Mass468.10
IUPAC Name1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(F)(F)F)cc1.c1ccc(-c2cccc3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C19H14.C7H5F3O3S/c1-2-7-14(8-3-1)16-11-6-12-18-17-10-5-4-9-15(17)13-19(16)18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-12H,13H2;1-4H,(H,11,12,13)
InChIKeyIQPMYLJIXHDOSJ-UHFFFAOYSA-N
XLogP6.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 151214779
[4-(9H-fluoren-1-yl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 158373283
1-iodobiphenylene;4-(trifluoromethyl)benzenesulfonic acid
CID 173082697
1-[2-(4-phenylphenyl)phenyl]-9H-fluorene
CID 174460318
1,2,3,4-tetraphenyl-9H-fluorene;trifluoromethanesulfonic acid
CID 158607547
2-(9H-fluoren-1-ylsulfanyl)-4-(trifluoromethyl)benzoic acid
CID 150700595
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
CID 131866586
CID 131866586
9H-fluoren-4-amine;1-phenyl-9H-fluorene
CID 175396170
4-methylbenzenesulfonic acid;3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,2-diphenyl-9H-fluorene
CID 172859889
9H-fluorene;2,2,2-trifluoroethanesulfonic acid
CID 160817133
dibenzofuran;1-phenyl-9H-fluorene
CID 175545610

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid (CID 158777181) is 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C(F)(F)F)cc1.c1ccc(-c2cccc3c2Cc2ccccc2-3)cc1.
What is the InChIKey of 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is IQPMYLJIXHDOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14.C7H5F3O3S/c1-2-7-14(8-3-1)16-11-6-12-18-17-10-5-4-9-15(17)13-19(16)18;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-12H,13H2;1-4H,(H,11,12,13).
What are the key properties of 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid?
1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 468.50 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 158777181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).