[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate

C15H22O5S — CID 45257415

IUPAC[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
SMILESCCCC[C@@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C15H22O5S/c1-4-5-6-14(20-13(3)16)11-19-21(17,18)15-9-7-12(2)8-10-15/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1
InChIKeyNBDSRPXHQLRZLH-AWEZNQCLSA-N
MW314.40 g/mol
LogP2.82
Rot. Bonds8

About [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate

[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate (PubChem CID 45257415) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
PubChem CID45257415
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate
SMILESCCCC[C@@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C15H22O5S/c1-4-5-6-14(20-13(3)16)11-19-21(17,18)15-9-7-12(2)8-10-15/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1
InChIKeyNBDSRPXHQLRZLH-AWEZNQCLSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate (CID 45257415) is [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate is CCCC[C@@H](COS(=O)(=O)c1ccc(C)cc1)OC(C)=O.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate?
The InChIKey is NBDSRPXHQLRZLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22O5S/c1-4-5-6-14(20-13(3)16)11-19-21(17,18)15-9-7-12(2)8-10-15/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate?
[(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate has a molecular weight of 314.40 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonyloxyhexan-2-yl] acetate is sourced from PubChem (CID 45257415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).