[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate

C14H15Cl3O6S — CID 88611400

IUPAC[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate
SMILESCC(OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C14H15Cl3O6S/c1-8(14(18)22-7-9-3-2-4-21-9)23-24(19,20)13-6-11(16)10(15)5-12(13)17/h5-6,8-9H,2-4,7H2,1H3/t8?,9-/m0/s1
InChIKeyZHMBGNKAMKAXJA-GKAPJAKFSA-N
MW417.69 g/mol
LogP3.46
Rot. Bonds6

About [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate

[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate (PubChem CID 88611400) has the molecular formula C14H15Cl3O6S and a molecular weight of 417.69 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate
PubChem CID88611400
Molecular FormulaC14H15Cl3O6S
Molecular Weight417.69 g/mol
Exact Mass415.97
IUPAC Name[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate
SMILESCC(OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C14H15Cl3O6S/c1-8(14(18)22-7-9-3-2-4-21-9)23-24(19,20)13-6-11(16)10(15)5-12(13)17/h5-6,8-9H,2-4,7H2,1H3/t8?,9-/m0/s1
InChIKeyZHMBGNKAMKAXJA-GKAPJAKFSA-N
XLogP3.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-oxolan-2-yl]methyl 2-(2,5-dichlorophenyl)sulfonyloxypropanoate
CID 88611367
oxolan-2-ylmethyl (2S)-2-(4-chloro-3-nitrophenyl)sulfonyloxypropanoate
CID 88611405
oxolan-2-ylmethyl (2S)-2-(4-bromophenyl)sulfonyloxypropanoate
CID 88611403
[(2S)-oxolan-2-yl]methyl 2-ethylsulfonyloxypropanoate
CID 88611358
oxolan-2-ylmethyl (2S)-2-(4-nitrophenyl)sulfonyloxypropanoate
CID 88611397
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
oxolan-2-ylmethyl 3-chloro-4-methyl-5-sulfamoylbenzoate
CID 65379651
[(2R)-oxolan-2-yl]methyl 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 54271602
[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 39902965
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2897340

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate (CID 88611400) is [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate is CC(OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)C(=O)OC[C@@H]1CCCO1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate?
The InChIKey is ZHMBGNKAMKAXJA-GKAPJAKFSA-N. The full InChI is InChI=1S/C14H15Cl3O6S/c1-8(14(18)22-7-9-3-2-4-21-9)23-24(19,20)13-6-11(16)10(15)5-12(13)17/h5-6,8-9H,2-4,7H2,1H3/t8?,9-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate?
[(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate has a molecular weight of 417.69 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 2-(2,4,5-trichlorophenyl)sulfonyloxypropanoate is sourced from PubChem (CID 88611400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).