(2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate

C20H18F2O6S — CID 1218132

IUPAC(2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1ccccc1F)Oc1ccccc1F
InChIInChI=1S/C20H18F2O6S/c21-15-5-1-3-7-17(15)27-19(23)9-13-11-29(25,26)12-14(13)10-20(24)28-18-8-4-2-6-16(18)22/h1-8,13-14H,9-12H2/t13-,14-/m0/s1
InChIKeyQIRNZTFSNKCPNY-KBPBESRZSA-N
MW424.42 g/mol
LogP2.92
Rot. Bonds6

About (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate

(2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate (PubChem CID 1218132) has the molecular formula C20H18F2O6S and a molecular weight of 424.42 g/mol. Its IUPAC name is (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
PubChem CID1218132
Molecular FormulaC20H18F2O6S
Molecular Weight424.42 g/mol
Exact Mass424.08
IUPAC Name(2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1ccccc1F)Oc1ccccc1F
InChIInChI=1S/C20H18F2O6S/c21-15-5-1-3-7-17(15)27-19(23)9-13-11-29(25,26)12-14(13)10-20(24)28-18-8-4-2-6-16(18)22/h1-8,13-14H,9-12H2/t13-,14-/m0/s1
InChIKeyQIRNZTFSNKCPNY-KBPBESRZSA-N
XLogP2.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate (CID 1218132) is (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate is O=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1ccccc1F)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is QIRNZTFSNKCPNY-KBPBESRZSA-N. The full InChI is InChI=1S/C20H18F2O6S/c21-15-5-1-3-7-17(15)27-19(23)9-13-11-29(25,26)12-14(13)10-20(24)28-18-8-4-2-6-16(18)22/h1-8,13-14H,9-12H2/t13-,14-/m0/s1.
What are the key properties of (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate?
(2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 424.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-[(3R,4R)-4-[2-(2-fluorophenoxy)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 1218132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).