[2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate

C11H13F3O4S2Se — CID 101175074

IUPAC[2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate
SMILESCOc1cccc([C@H](C)SC)c1[Se]OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O4S2Se/c1-7(19-3)8-5-4-6-9(17-2)10(8)21-18-20(15,16)11(12,13)14/h4-7H,1-3H3/t7-/m0/s1
InChIKeyIFQOAVLKVXBSRQ-ZETCQYMHSA-N
MW409.31 g/mol
LogP2.23
Rot. Bonds6

About [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate

[2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate (PubChem CID 101175074) has the molecular formula C11H13F3O4S2Se and a molecular weight of 409.31 g/mol. Its IUPAC name is [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate
PubChem CID101175074
Molecular FormulaC11H13F3O4S2Se
Molecular Weight409.31 g/mol
Exact Mass409.94
IUPAC Name[2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate
SMILESCOc1cccc([C@H](C)SC)c1[Se]OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O4S2Se/c1-7(19-3)8-5-4-6-9(17-2)10(8)21-18-20(15,16)11(12,13)14/h4-7H,1-3H3/t7-/m0/s1
InChIKeyIFQOAVLKVXBSRQ-ZETCQYMHSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate 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 [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate?
The IUPAC name of [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate (CID 101175074) is [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate?
The canonical SMILES for [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate is COc1cccc([C@H](C)SC)c1[Se]OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate?
The InChIKey is IFQOAVLKVXBSRQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13F3O4S2Se/c1-7(19-3)8-5-4-6-9(17-2)10(8)21-18-20(15,16)11(12,13)14/h4-7H,1-3H3/t7-/m0/s1.
What are the key properties of [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate?
[2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate has a molecular weight of 409.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-6-[(1S)-1-methylsulfanylethyl]phenyl]selanyl trifluoromethanesulfonate is sourced from PubChem (CID 101175074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).