[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'}

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Related Compounds

(3aS,6S,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406946
(3aS,6R,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406969
[2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methanol
CID 18419710
[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxan-2-yl]methyl trifluoromethanesulfonate
CID 10255549
[(1R,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate
CID 15161269
Tf(-2)[Bn(-3)][Tf(-4)]b-Xyl1Me
CID 102140191
[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 134865331
Tf(-2)[Bn(-3)][Bn(-4)][Bn(-6)]a-Glc1Me
CID 134875695
[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 135028621
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 135028622
Tf(-2)[Bn(-3)][Tf(-4)]Rib1Me
CID 135071597
[3,4-Bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] trifluoromethanesulfonate
CID 135077853

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).