(2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate

C13H18O5S — CID 3034921

IUPAC(2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate
SMILESC=CCOCC(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-3-8-17-9-12(14)10-18-19(15,16)13-6-4-11(2)5-7-13/h3-7,12,14H,1,8-10H2,2H3
InChIKeyJQCKHRKQBPRBTF-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.26
Rot. Bonds8

About (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate

(2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate (PubChem CID 3034921) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate
PubChem CID3034921
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name(2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate
SMILESC=CCOCC(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-3-8-17-9-12(14)10-18-19(15,16)13-6-4-11(2)5-7-13/h3-7,12,14H,1,8-10H2,2H3
InChIKeyJQCKHRKQBPRBTF-UHFFFAOYSA-N
XLogP1.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
2-((4-Methylbenzenesulfonyl)oxy)ethan-1-ol
CID 249155
Ethanol, 2-methoxy-, 1-(4-methylbenzenesulfonate)
CID 86977
2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 71462616
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
2-Ethoxyethyl 4-methylbenzene-1-sulfonate
CID 4125390
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
Oxetan-3-yl 4-methylbenzene-1-sulfonate
CID 13153907
2-(2-(2-(2-Hydroxyethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 13456094

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate (CID 3034921) is (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate is C=CCOCC(O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate?
The InChIKey is JQCKHRKQBPRBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-3-8-17-9-12(14)10-18-19(15,16)13-6-4-11(2)5-7-13/h3-7,12,14H,1,8-10H2,2H3.
What are the key properties of (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate?
(2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoxypropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 3034921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).