(3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate

C25H24F2O3S — CID 54231763

IUPAC(3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate
SMILESCC(C)C(F)(F)Sc1cccc(CC(=O)OCc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C25H24F2O3S/c1-18(2)25(26,27)31-23-13-7-8-19(15-23)16-24(28)29-17-20-9-6-12-22(14-20)30-21-10-4-3-5-11-21/h3-15,18H,16-17H2,1-2H3
InChIKeyQJUCBCWBBTWXAW-UHFFFAOYSA-N
MW442.53 g/mol
LogP7.11
Rot. Bonds9

About (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate

(3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate (PubChem CID 54231763) has the molecular formula C25H24F2O3S and a molecular weight of 442.53 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate
PubChem CID54231763
Molecular FormulaC25H24F2O3S
Molecular Weight442.53 g/mol
Exact Mass442.14
IUPAC Name(3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate
SMILESCC(C)C(F)(F)Sc1cccc(CC(=O)OCc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C25H24F2O3S/c1-18(2)25(26,27)31-23-13-7-8-19(15-23)16-24(28)29-17-20-9-6-12-22(14-20)30-21-10-4-3-5-11-21/h3-15,18H,16-17H2,1-2H3
InChIKeyQJUCBCWBBTWXAW-UHFFFAOYSA-N
XLogP7.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate?
The IUPAC name of (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate (CID 54231763) is (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate is CC(C)C(F)(F)Sc1cccc(CC(=O)OCc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate?
The InChIKey is QJUCBCWBBTWXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O3S/c1-18(2)25(26,27)31-23-13-7-8-19(15-23)16-24(28)29-17-20-9-6-12-22(14-20)30-21-10-4-3-5-11-21/h3-15,18H,16-17H2,1-2H3.
What are the key properties of (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate?
(3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate has a molecular weight of 442.53 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate is sourced from PubChem (CID 54231763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).