2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C19H12F6O5S — CID 59445726

IUPAC2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H12F6O5S/c20-18(21,22)17(19(23,24)25,10-31(27,28)29)30-16(26)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2,(H,27,28,29)
InChIKeyILYCOKOJDRHNDM-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.90
Rot. Bonds4

About 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 59445726) has the molecular formula C19H12F6O5S and a molecular weight of 466.36 g/mol. Its IUPAC name is 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID59445726
Molecular FormulaC19H12F6O5S
Molecular Weight466.36 g/mol
Exact Mass466.03
IUPAC Name2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H12F6O5S/c20-18(21,22)17(19(23,24)25,10-31(27,28)29)30-16(26)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2,(H,27,28,29)
InChIKeyILYCOKOJDRHNDM-UHFFFAOYSA-N
XLogP4.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 59445726) is 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is ILYCOKOJDRHNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6O5S/c20-18(21,22)17(19(23,24)25,10-31(27,28)29)30-16(26)15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2,(H,27,28,29).
What are the key properties of 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 466.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracene-9-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 59445726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).