[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate

C20H22O5S — CID 101029873

IUPAC[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
SMILESC=CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O5S/c1-4-8-19(24-20(21)17-9-6-5-7-10-17)16(3)25-26(22,23)18-13-11-15(2)12-14-18/h4-7,9-14,16,19H,1,8H2,2-3H3/t16-,19-/m1/s1
InChIKeyPDGXSIBNOUTGBB-VQIMIIECSA-N
MW374.46 g/mol
LogP3.89
Rot. Bonds8

About [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate

[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate (PubChem CID 101029873) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
PubChem CID101029873
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
SMILESC=CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O5S/c1-4-8-19(24-20(21)17-9-6-5-7-10-17)16(3)25-26(22,23)18-13-11-15(2)12-14-18/h4-7,9-14,16,19H,1,8H2,2-3H3/t16-,19-/m1/s1
InChIKeyPDGXSIBNOUTGBB-VQIMIIECSA-N
XLogP3.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.89
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

[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
[(2R,3S)-1,4-bis-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxy]butan-2-yl] benzoate
CID 10531478
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
CID 90416600
[(2R,3S)-2-[(4-methyl-2-sulfanylidene-1,3-thiazol-3-yl)oxy]hex-5-en-3-yl] benzoate
CID 10665488
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate?
The IUPAC name of [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate (CID 101029873) is [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate.
What is the SMILES notation for [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate?
The canonical SMILES for [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate is C=CC[C@@H](OC(=O)c1ccccc1)[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate?
The InChIKey is PDGXSIBNOUTGBB-VQIMIIECSA-N. The full InChI is InChI=1S/C20H22O5S/c1-4-8-19(24-20(21)17-9-6-5-7-10-17)16(3)25-26(22,23)18-13-11-15(2)12-14-18/h4-7,9-14,16,19H,1,8H2,2-3H3/t16-,19-/m1/s1.
What are the key properties of [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate?
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate has a molecular weight of 374.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate is sourced from PubChem (CID 101029873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).