butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

C14H20O5S — CID 71351650

IUPACbutyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCCCOC(=O)[C@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O5S/c1-4-5-10-18-14(15)12(3)19-20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyPBJHSUSAIAAZEW-LBPRGKRZSA-N
MW300.38 g/mol
LogP2.43
Rot. Bonds7

About butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 71351650) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namebutyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID71351650
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Namebutyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCCCOC(=O)[C@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O5S/c1-4-5-10-18-14(15)12(3)19-20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3/t12-/m0/s1
InChIKeyPBJHSUSAIAAZEW-LBPRGKRZSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
(1-butoxy-1-oxopropan-2-yl) 2-hydroxypropanoate;butyl 2-[2-(4-methylphenyl)sulfonyloxypropanoyloxy]propanoate;4-methylbenzenesulfonyl chloride
CID 160649722
(1-dibutoxyphosphoryl-1-oxopropan-2-yl) 4-methylbenzenesulfonate
CID 172847103
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
octadecyl 2-sulfooxypropanoate
CID 18954974
octyl (2R)-2-sulfooxypropanoate
CID 129387074

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate (CID 71351650) is butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate is CCCCOC(=O)[C@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is PBJHSUSAIAAZEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O5S/c1-4-5-10-18-14(15)12(3)19-20(16,17)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3/t12-/m0/s1.
What are the key properties of butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate?
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 300.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 71351650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).