[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate

C23H24F6O5S — CID 18419687

IUPAC[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate
SMILESCC(OC1OCCC(COS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O5S/c1-14(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)34-21-20(15-6-4-3-5-7-15)16(8-9-32-21)13-33-35(2,30)31/h3-7,10-12,14,16,20-21H,8-9,13H2,1-2H3
InChIKeyQIQYMMRRUUQFIB-UHFFFAOYSA-N
MW526.50 g/mol
LogP5.92
Rot. Bonds7

About [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate

[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate (PubChem CID 18419687) has the molecular formula C23H24F6O5S and a molecular weight of 526.50 g/mol. Its IUPAC name is [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate
PubChem CID18419687
Molecular FormulaC23H24F6O5S
Molecular Weight526.50 g/mol
Exact Mass526.12
IUPAC Name[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate
SMILESCC(OC1OCCC(COS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6O5S/c1-14(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)34-21-20(15-6-4-3-5-7-15)16(8-9-32-21)13-33-35(2,30)31/h3-7,10-12,14,16,20-21H,8-9,13H2,1-2H3
InChIKeyQIQYMMRRUUQFIB-UHFFFAOYSA-N
XLogP5.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate 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-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate?
The IUPAC name of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate (CID 18419687) is [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate is CC(OC1OCCC(COS(C)(=O)=O)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate?
The InChIKey is QIQYMMRRUUQFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O5S/c1-14(17-10-18(22(24,25)26)12-19(11-17)23(27,28)29)34-21-20(15-6-4-3-5-7-15)16(8-9-32-21)13-33-35(2,30)31/h3-7,10-12,14,16,20-21H,8-9,13H2,1-2H3.
What are the key properties of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate?
[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate has a molecular weight of 526.50 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 18419687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).