[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate

C18H20O5S — CID 87297204

IUPAC[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate
SMILESCC(=O)OC(OS(=O)(=O)c1ccccc1)(c1ccccc1)C(C)C
InChIInChI=1S/C18H20O5S/c1-14(2)18(22-15(3)19,16-10-6-4-7-11-16)23-24(20,21)17-12-8-5-9-13-17/h4-14H,1-3H3
InChIKeyAQCGLZJGAFSKMC-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.46
Rot. Bonds6

About [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate

[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate (PubChem CID 87297204) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate
PubChem CID87297204
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate
SMILESCC(=O)OC(OS(=O)(=O)c1ccccc1)(c1ccccc1)C(C)C
InChIInChI=1S/C18H20O5S/c1-14(2)18(22-15(3)19,16-10-6-4-7-11-16)23-24(20,21)17-12-8-5-9-13-17/h4-14H,1-3H3
InChIKeyAQCGLZJGAFSKMC-UHFFFAOYSA-N
XLogP3.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate 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

(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
CID 87966251
CID 87966251
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 139700681
(propan-2-ylideneamino) 2-(benzenesulfonyloxy)propanoate
CID 121014544
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate
CID 57478700
[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
CID 166174406
3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
CID 91042955
[acetyloxy(diphenyl)methyl]-oxosulfanium
CID 174491893
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate?
The IUPAC name of [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate (CID 87297204) is [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate.
What is the SMILES notation for [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate?
The canonical SMILES for [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate is CC(=O)OC(OS(=O)(=O)c1ccccc1)(c1ccccc1)C(C)C.
What is the InChIKey of [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate?
The InChIKey is AQCGLZJGAFSKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-14(2)18(22-15(3)19,16-10-6-4-7-11-16)23-24(20,21)17-12-8-5-9-13-17/h4-14H,1-3H3.
What are the key properties of [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate?
[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate has a molecular weight of 348.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate is sourced from PubChem (CID 87297204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).