anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid

C21H13F3O5S — CID 175120029

IUPACanthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H8O2.C7H5F3O3S/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-8H;1-4H,(H,11,12,13)
InChIKeyKBGKDKZHWSVPPE-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.41
Rot. Bonds1

About anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid

anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid (PubChem CID 175120029) has the molecular formula C21H13F3O5S and a molecular weight of 434.39 g/mol. Its IUPAC name is anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Nameanthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid
PubChem CID175120029
Molecular FormulaC21H13F3O5S
Molecular Weight434.39 g/mol
Exact Mass434.04
IUPAC Nameanthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H8O2.C7H5F3O3S/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-8H;1-4H,(H,11,12,13)
InChIKeyKBGKDKZHWSVPPE-UHFFFAOYSA-N
XLogP4.41
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 173082644
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1-iodo-2-(4-methoxyphenyl)benzene;2-(trifluoromethyl)benzenesulfonic acid
CID 173141796
2-(1,1,2-trifluoroethyl)benzenesulfonic acid
CID 88644811
1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)
CID 22630658
anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
CID 175116393
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
2-(1-fluoro-2-methylpropan-2-yl)benzenesulfonic acid
CID 87155382
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
2-[[2-(trifluoromethyl)phenyl]sulfonylamino]oxyacetic acid
CID 60661367

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid (CID 175120029) is anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid is O=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)c1ccccc1C(F)(F)F.
What is the InChIKey of anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is KBGKDKZHWSVPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C7H5F3O3S/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-8H;1-4H,(H,11,12,13).
What are the key properties of anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid?
anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 434.39 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 175120029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).