2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid

C16H8F6O3S — CID 141325858

IUPAC2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(C(F)(F)F)ccc2cc3cc(C(F)(F)F)ccc3cc12
InChIInChI=1S/C16H8F6O3S/c17-15(18,19)11-3-1-8-7-12-9(5-10(8)6-11)2-4-13(16(20,21)22)14(12)26(23,24)25/h1-7H,(H,23,24,25)
InChIKeyQIGPLQHLGCLLPQ-UHFFFAOYSA-N
MW394.29 g/mol
LogP5.28
Rot. Bonds1

About 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid

2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid (PubChem CID 141325858) has the molecular formula C16H8F6O3S and a molecular weight of 394.29 g/mol. Its IUPAC name is 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid.

Molecular Properties

Compound Name2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid
PubChem CID141325858
Molecular FormulaC16H8F6O3S
Molecular Weight394.29 g/mol
Exact Mass394.01
IUPAC Name2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(C(F)(F)F)ccc2cc3cc(C(F)(F)F)ccc3cc12
InChIInChI=1S/C16H8F6O3S/c17-15(18,19)11-3-1-8-7-12-9(5-10(8)6-11)2-4-13(16(20,21)22)14(12)26(23,24)25/h1-7H,(H,23,24,25)
InChIKeyQIGPLQHLGCLLPQ-UHFFFAOYSA-N
XLogP5.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1-ethyl-7-(trifluoromethyl)anthracene
CID 151657359
2,7-ditert-butylnaphthalene-1-sulfonic acid
CID 14761
3,10-bis(trifluoromethyl)picene
CID 88902241
2-fluoroanthracene-1-sulfonic acid
CID 23054293
CID 173016081
CID 173016081
2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride
CID 174972192
2-N-methyl-7-(trifluoromethyl)anthracene-1,2-diamine
CID 150115790
7-(trifluoromethyl)naphthalene-2-sulfonyl chloride
CID 170898735
10-methyl-3-(trifluoromethyl)naphtho[1,2-b]phenanthrene
CID 58426666
3,9-bis(trifluoromethyl)benzo[b]xanthen-12-one
CID 135179044
3,8-bis(trifluoromethyl)benzo[b]xanthen-12-one
CID 135178908
2-amino-6-(trifluoromethyl)benzenesulfonic acid
CID 23216666

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid?
The IUPAC name of 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid (CID 141325858) is 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid.
What is the SMILES notation for 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid?
The canonical SMILES for 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid is O=S(=O)(O)c1c(C(F)(F)F)ccc2cc3cc(C(F)(F)F)ccc3cc12.
What is the InChIKey of 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid?
The InChIKey is QIGPLQHLGCLLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O3S/c17-15(18,19)11-3-1-8-7-12-9(5-10(8)6-11)2-4-13(16(20,21)22)14(12)26(23,24)25/h1-7H,(H,23,24,25).
What are the key properties of 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid?
2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid has a molecular weight of 394.29 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(trifluoromethyl)anthracene-1-sulfonic acid is sourced from PubChem (CID 141325858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).