[1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate

C36H36Cl2O10S — CID 89365940

IUPAC[1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate
SMILESO=C(CCCl)OC(COc1ccccc1)COc1ccc(S(=O)(=O)c2ccc(OCC(COc3ccccc3)OC(=O)CCCl)cc2)cc1
InChIInChI=1S/C36H36Cl2O10S/c37-21-19-35(39)47-31(23-43-27-7-3-1-4-8-27)25-45-29-11-15-33(16-12-29)49(41,42)34-17-13-30(14-18-34)46-26-32(48-36(40)20-22-38)24-44-28-9-5-2-6-10-28/h1-18,31-32H,19-26H2
InChIKeyAYKOXMDNLZBWKJ-UHFFFAOYSA-N
MW731.65 g/mol
LogP6.52
Rot. Bonds20

About [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate

[1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate (PubChem CID 89365940) has the molecular formula C36H36Cl2O10S and a molecular weight of 731.65 g/mol. Its IUPAC name is [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate.

Molecular Properties

Compound Name[1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate
PubChem CID89365940
Molecular FormulaC36H36Cl2O10S
Molecular Weight731.65 g/mol
Exact Mass730.14
IUPAC Name[1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate
SMILESO=C(CCCl)OC(COc1ccccc1)COc1ccc(S(=O)(=O)c2ccc(OCC(COc3ccccc3)OC(=O)CCCl)cc2)cc1
InChIInChI=1S/C36H36Cl2O10S/c37-21-19-35(39)47-31(23-43-27-7-3-1-4-8-27)25-45-29-11-15-33(16-12-29)49(41,42)34-17-13-30(14-18-34)46-26-32(48-36(40)20-22-38)24-44-28-9-5-2-6-10-28/h1-18,31-32H,19-26H2
InChIKeyAYKOXMDNLZBWKJ-UHFFFAOYSA-N
XLogP6.52
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.65
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
CID 54514935
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
[1-[di(propan-2-yl)amino]-3-phenoxypropan-2-yl] 2-phenylacetate
CID 117068716
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol
CID 91501978
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate
CID 162928579
(1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate
CID 3048741
(1-ethoxy-3-phenoxypropan-2-yl) 4-prop-2-enoyloxybutanoate
CID 159802316
[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 157171228
2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid
CID 18416698

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate?
The IUPAC name of [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate (CID 89365940) is [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate.
What is the SMILES notation for [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate?
The canonical SMILES for [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate is O=C(CCCl)OC(COc1ccccc1)COc1ccc(S(=O)(=O)c2ccc(OCC(COc3ccccc3)OC(=O)CCCl)cc2)cc1.
What is the InChIKey of [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate?
The InChIKey is AYKOXMDNLZBWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2O10S/c37-21-19-35(39)47-31(23-43-27-7-3-1-4-8-27)25-45-29-11-15-33(16-12-29)49(41,42)34-17-13-30(14-18-34)46-26-32(48-36(40)20-22-38)24-44-28-9-5-2-6-10-28/h1-18,31-32H,19-26H2.
What are the key properties of [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate?
[1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate has a molecular weight of 731.65 g/mol, XLogP of 6.52, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate is sourced from PubChem (CID 89365940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).