4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium

C13H19NO5S — CID 89405907

IUPAC4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
SMILESC=CC(=O)OCCC[NH3+].Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H11NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(8)9-5-3-4-7/h2-5H,1H3,(H,8,9,10);2H,1,3-5,7H2
InChIKeyLUMUWVRJCONMSF-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.25
Rot. Bonds5

About 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium

4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium (PubChem CID 89405907) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
PubChem CID89405907
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
SMILESC=CC(=O)OCCC[NH3+].Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H11NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(8)9-5-3-4-7/h2-5H,1H3,(H,8,9,10);2H,1,3-5,7H2
InChIKeyLUMUWVRJCONMSF-UHFFFAOYSA-N
XLogP0.25
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
CID 172711616
2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate
CID 139768695
5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
CID 18736504
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
methane;bis(5-(4-methylphenyl)pent-4-ynyl prop-2-enoate)
CID 160958044
2-[4-methyl-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate
CID 59017027
2-(4-methylanilino)ethyl prop-2-enoate
CID 155280082
4-(4-hydroxyphenyl)sulfonylbutyl prop-2-enoate
CID 19745504
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
2-hydroxyethyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonyloxyethyl prop-2-enoate
CID 86759870

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium?
The IUPAC name of 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium (CID 89405907) is 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium.
What is the SMILES notation for 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium?
The canonical SMILES for 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium is C=CC(=O)OCCC[NH3+].Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium?
The InChIKey is LUMUWVRJCONMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H11NO2/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(8)9-5-3-4-7/h2-5H,1H3,(H,8,9,10);2H,1,3-5,7H2.
What are the key properties of 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium?
4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium has a molecular weight of 301.36 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium is sourced from PubChem (CID 89405907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).