[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate

C16H22O5S — CID 58923582

IUPAC[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate
SMILESC=CCC[C@@H](COC(C)=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O5S/c1-4-5-6-15(11-20-14(3)17)12-21-22(18,19)16-9-7-13(2)8-10-16/h4,7-10,15H,1,5-6,11-12H2,2-3H3/t15-/m0/s1
InChIKeyUBDLLSCZQYENKO-HNNXBMFYSA-N
MW326.41 g/mol
LogP2.85
Rot. Bonds9

About [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate

[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate (PubChem CID 58923582) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate
PubChem CID58923582
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate
SMILESC=CCC[C@@H](COC(C)=O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O5S/c1-4-5-6-15(11-20-14(3)17)12-21-22(18,19)16-9-7-13(2)8-10-16/h4,7-10,15H,1,5-6,11-12H2,2-3H3/t15-/m0/s1
InChIKeyUBDLLSCZQYENKO-HNNXBMFYSA-N
XLogP2.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
[(2S)-2-[[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methyl]-3-(4-methylphenyl)sulfonyloxypropyl] acetate
CID 11353532
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxobutyl] 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10766066
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate
CID 11211200
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate?
The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate (CID 58923582) is [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate.
What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate?
The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate is C=CCC[C@@H](COC(C)=O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate?
The InChIKey is UBDLLSCZQYENKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-4-5-6-15(11-20-14(3)17)12-21-22(18,19)16-9-7-13(2)8-10-16/h4,7-10,15H,1,5-6,11-12H2,2-3H3/t15-/m0/s1.
What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate?
[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate has a molecular weight of 326.41 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate is sourced from PubChem (CID 58923582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).