2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate

C16H22O5S — CID 11393236

IUPAC2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O5S/c1-5-14-15(21-16(3,4)20-14)10-11-19-22(17,18)13-8-6-12(2)7-9-13/h5-9,14-15H,1,10-11H2,2-4H3/t14-,15-/m0/s1
InChIKeyFIAWCKXTHUQFKJ-GJZGRUSLSA-N
MW326.41 g/mol
LogP2.80
Rot. Bonds6

About 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate

2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 11393236) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID11393236
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O5S/c1-5-14-15(21-16(3,4)20-14)10-11-19-22(17,18)13-8-6-12(2)7-9-13/h5-9,14-15H,1,10-11H2,2-4H3/t14-,15-/m0/s1
InChIKeyFIAWCKXTHUQFKJ-GJZGRUSLSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.80
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

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
Tetrahydrofuran-3-YL 4-methylbenzenesulfonate, (3R)-
CID 11149197
2-Tosyloxymethyl-15-crown-5
CID 11784456
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate (CID 11393236) is 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate is C=C[C@@H]1OC(C)(C)O[C@H]1CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is FIAWCKXTHUQFKJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22O5S/c1-5-14-15(21-16(3,4)20-14)10-11-19-22(17,18)13-8-6-12(2)7-9-13/h5-9,14-15H,1,10-11H2,2-4H3/t14-,15-/m0/s1.
What are the key properties of 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate?
2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 326.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11393236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).