anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid

C21H12ClF3O5S — CID 175116393

IUPACanthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H8O2.C7H4ClF3O3S/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-8H;1-3H,(H,12,13,14)
InChIKeyOIYNHGJGPWIGHT-UHFFFAOYSA-N
MW468.84 g/mol
LogP5.07
Rot. Bonds1

About anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid

anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid (PubChem CID 175116393) has the molecular formula C21H12ClF3O5S and a molecular weight of 468.84 g/mol. Its IUPAC name is anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Nameanthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
PubChem CID175116393
Molecular FormulaC21H12ClF3O5S
Molecular Weight468.84 g/mol
Exact Mass468.00
IUPAC Nameanthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H8O2.C7H4ClF3O3S/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-8H;1-3H,(H,12,13,14)
InChIKeyOIYNHGJGPWIGHT-UHFFFAOYSA-N
XLogP5.07
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 55.07
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

9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
anthracene-9,10-dione;2-(trifluoromethyl)benzenesulfonic acid
CID 175120029
1-(3-chlorophenyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2462968
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 134017333
4-chloro-N-pyrimidin-2-yl-3-(trifluoromethyl)benzenesulfonamide
CID 75505555
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one
CID 135427639
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
4-chloro-N-(2-methylsulfonylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536176
(2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-3-hydroxypropanoic acid
CID 80755920
4-chloro-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 65113160
methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate
CID 8501015

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid (CID 175116393) is anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid is O=C1c2ccccc2C(=O)c2ccccc21.O=S(=O)(O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is OIYNHGJGPWIGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C7H4ClF3O3S/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-8H;1-3H,(H,12,13,14).
What are the key properties of anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid?
anthracene-9,10-dione;4-chloro-3-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 468.84 g/mol, XLogP of 5.07, 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;4-chloro-3-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 175116393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).