ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate

C19H15F3O4S — CID 633888

IUPACethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(C)(=O)=O)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H15F3O4S/c1-3-26-18(23)17-8-11-4-6-13(27(2,24)25)10-15(11)16-9-12(19(20,21)22)5-7-14(16)17/h4-10H,3H2,1-2H3
InChIKeyTWSAUDSFCGABMO-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.59
Rot. Bonds3

About ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate

ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate (PubChem CID 633888) has the molecular formula C19H15F3O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate
PubChem CID633888
Molecular FormulaC19H15F3O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Nameethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate
SMILESCCOC(=O)c1cc2ccc(S(C)(=O)=O)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H15F3O4S/c1-3-26-18(23)17-8-11-4-6-13(27(2,24)25)10-15(11)16-9-12(19(20,21)22)5-7-14(16)17/h4-10H,3H2,1-2H3
InChIKeyTWSAUDSFCGABMO-UHFFFAOYSA-N
XLogP4.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate?
The IUPAC name of ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate (CID 633888) is ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate.
What is the SMILES notation for ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate?
The canonical SMILES for ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate is CCOC(=O)c1cc2ccc(S(C)(=O)=O)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate?
The InChIKey is TWSAUDSFCGABMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4S/c1-3-26-18(23)17-8-11-4-6-13(27(2,24)25)10-15(11)16-9-12(19(20,21)22)5-7-14(16)17/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate?
ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyl-6-(trifluoromethyl)phenanthrene-9-carboxylate is sourced from PubChem (CID 633888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).