(4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate

C22H21ClFNO7S — CID 15789767

IUPAC(4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
SMILESCC(=O)OC1COCC1OC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C22H21ClFNO7S/c1-11(26)31-17-8-30-9-18(17)32-20(27)10-33-19-7-16(15(24)6-14(19)23)25-21(28)12-4-2-3-5-13(12)22(25)29/h6-7,17-18H,2-5,8-10H2,1H3
InChIKeyRIEGXVVTKYCYBJ-UHFFFAOYSA-N
MW497.93 g/mol
LogP3.19
Rot. Bonds6

About (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate

(4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate (PubChem CID 15789767) has the molecular formula C22H21ClFNO7S and a molecular weight of 497.93 g/mol. Its IUPAC name is (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate.

Molecular Properties

Compound Name(4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
PubChem CID15789767
Molecular FormulaC22H21ClFNO7S
Molecular Weight497.93 g/mol
Exact Mass497.07
IUPAC Name(4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate
SMILESCC(=O)OC1COCC1OC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C22H21ClFNO7S/c1-11(26)31-17-8-30-9-18(17)32-20(27)10-33-19-7-16(15(24)6-14(19)23)25-21(28)12-4-2-3-5-13(12)22(25)29/h6-7,17-18H,2-5,8-10H2,1H3
InChIKeyRIEGXVVTKYCYBJ-UHFFFAOYSA-N
XLogP3.19
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The IUPAC name of (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate (CID 15789767) is (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate.
What is the SMILES notation for (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The canonical SMILES for (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate is CC(=O)OC1COCC1OC(=O)CSc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
The InChIKey is RIEGXVVTKYCYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO7S/c1-11(26)31-17-8-30-9-18(17)32-20(27)10-33-19-7-16(15(24)6-14(19)23)25-21(28)12-4-2-3-5-13(12)22(25)29/h6-7,17-18H,2-5,8-10H2,1H3.
What are the key properties of (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate?
(4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate has a molecular weight of 497.93 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyoxolan-3-yl) 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]sulfanylacetate is sourced from PubChem (CID 15789767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).