[(3S)-3-methylsulfonyloxybutyl] benzoate

C12H16O5S — CID 86674940

IUPAC[(3S)-3-methylsulfonyloxybutyl] benzoate
SMILESC[C@@H](CCOC(=O)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C12H16O5S/c1-10(17-18(2,14)15)8-9-16-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyKDXIHIGLCIGUMU-JTQLQIEISA-N
MW272.32 g/mol
LogP1.60
Rot. Bonds6

About [(3S)-3-methylsulfonyloxybutyl] benzoate

[(3S)-3-methylsulfonyloxybutyl] benzoate (PubChem CID 86674940) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is [(3S)-3-methylsulfonyloxybutyl] benzoate.

Molecular Properties

Compound Name[(3S)-3-methylsulfonyloxybutyl] benzoate
PubChem CID86674940
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name[(3S)-3-methylsulfonyloxybutyl] benzoate
SMILESC[C@@H](CCOC(=O)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C12H16O5S/c1-10(17-18(2,14)15)8-9-16-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyKDXIHIGLCIGUMU-JTQLQIEISA-N
XLogP1.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yloxypentyl benzoate
CID 174507788
5-methylsulfonyloxypentyl benzoate
CID 71445685
4-methoxypentyl benzoate
CID 177401647
3-benzamidobutyl benzoate
CID 151154190
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505
[5-(2-benzhydrylidenehydrazinyl)-5-oxopentan-2-yl] methanesulfonate
CID 86658326
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
4-bromopentyl benzoate
CID 11288720
14-methylpentadecyl benzoate
CID 141181298
[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
(5-hydroxy-3,4-dioxohexyl) benzoate
CID 54048606
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylsulfonyloxybutyl] benzoate?
The IUPAC name of [(3S)-3-methylsulfonyloxybutyl] benzoate (CID 86674940) is [(3S)-3-methylsulfonyloxybutyl] benzoate.
What is the SMILES notation for [(3S)-3-methylsulfonyloxybutyl] benzoate?
The canonical SMILES for [(3S)-3-methylsulfonyloxybutyl] benzoate is C[C@@H](CCOC(=O)c1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(3S)-3-methylsulfonyloxybutyl] benzoate?
The InChIKey is KDXIHIGLCIGUMU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O5S/c1-10(17-18(2,14)15)8-9-16-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-3-methylsulfonyloxybutyl] benzoate?
[(3S)-3-methylsulfonyloxybutyl] benzoate has a molecular weight of 272.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylsulfonyloxybutyl] benzoate is sourced from PubChem (CID 86674940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).