3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid

C17H11F3O4S — CID 632715

IUPAC3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESCS(=O)(=O)c1ccc2cc(C(=O)O)c3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C17H11F3O4S/c1-25(23,24)11-4-2-9-6-15(16(21)22)12-5-3-10(17(18,19)20)7-14(12)13(9)8-11/h2-8H,1H3,(H,21,22)
InChIKeyUFOSYGYPRKOPGC-UHFFFAOYSA-N
MW368.33 g/mol
LogP4.11
Rot. Bonds2

About 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid

3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (PubChem CID 632715) has the molecular formula C17H11F3O4S and a molecular weight of 368.33 g/mol. Its IUPAC name is 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
PubChem CID632715
Molecular FormulaC17H11F3O4S
Molecular Weight368.33 g/mol
Exact Mass368.03
IUPAC Name3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid
SMILESCS(=O)(=O)c1ccc2cc(C(=O)O)c3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C17H11F3O4S/c1-25(23,24)11-4-2-9-6-15(16(21)22)12-5-3-10(17(18,19)20)7-14(12)13(9)8-11/h2-8H,1H3,(H,21,22)
InChIKeyUFOSYGYPRKOPGC-UHFFFAOYSA-N
XLogP4.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The IUPAC name of 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid (CID 632715) is 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid.
What is the SMILES notation for 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The canonical SMILES for 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is CS(=O)(=O)c1ccc2cc(C(=O)O)c3ccc(C(F)(F)F)cc3c2c1.
What is the InChIKey of 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
The InChIKey is UFOSYGYPRKOPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O4S/c1-25(23,24)11-4-2-9-6-15(16(21)22)12-5-3-10(17(18,19)20)7-14(12)13(9)8-11/h2-8H,1H3,(H,21,22).
What are the key properties of 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid?
3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid has a molecular weight of 368.33 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylic acid is sourced from PubChem (CID 632715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).