(8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate

C12H7F3O5S — CID 88947013

IUPAC(8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=Cc1c(O)ccc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C12H7F3O5S/c13-12(14,15)21(18,19)20-8-3-1-7-2-4-11(17)10(6-16)9(7)5-8/h1-6,17H
InChIKeyULJDHYCFKPKOQD-UHFFFAOYSA-N
MW320.24 g/mol
LogP2.59
Rot. Bonds3

About (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate

(8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 88947013) has the molecular formula C12H7F3O5S and a molecular weight of 320.24 g/mol. Its IUPAC name is (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID88947013
Molecular FormulaC12H7F3O5S
Molecular Weight320.24 g/mol
Exact Mass320.00
IUPAC Name(8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=Cc1c(O)ccc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C12H7F3O5S/c13-12(14,15)21(18,19)20-8-3-1-7-2-4-11(17)10(6-16)9(7)5-8/h1-6,17H
InChIKeyULJDHYCFKPKOQD-UHFFFAOYSA-N
XLogP2.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hydroxy-1-naphthaldehyde
CID 12819
3-Hydroxynaphthalene-2-carbaldehyde
CID 315482
4-Hydroxy-1-naphthaldehyde
CID 344290
2,7-Dihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde
CID 71726175
7-Hydroxynaphthalene-1-carbaldehyde
CID 15449391
5-Formyl-6-hydroxy-2-naphthyl di-sodium phosphate
CID 11161491
2,2,2-Trifluoro-1-(2-hydroxynaphthalen-1-yl)ethan-1-one
CID 21632638
(E)-3-(5-formyl-6-hydroxynaphthalen-2-yl)prop-2-enoic acid
CID 88947130
3-(5-Formyl-6-hydroxynaphthalen-2-yl)propanoic acid
CID 88947241
2,7-Dihydroxy-5-methyl-1-naphthoate
CID 86289503
Vaccinal A
CID 101890379
(3S)-3,6,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one
CID 162865616

Frequently Asked Questions

What is the IUPAC name of (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate (CID 88947013) is (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate is O=Cc1c(O)ccc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is ULJDHYCFKPKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O5S/c13-12(14,15)21(18,19)20-8-3-1-7-2-4-11(17)10(6-16)9(7)5-8/h1-6,17H.
What are the key properties of (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate?
(8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 320.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 88947013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).