benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium

C12H17NO5S — CID 88734016

IUPACbenzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
SMILESC=C(C)C(=O)OCC[NH3+].O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H11NO2.C6H6O3S/c1-5(2)6(8)9-4-3-7;7-10(8,9)6-4-2-1-3-5-6/h1,3-4,7H2,2H3;1-5H,(H,7,8,9)
InChIKeyTUZXMBHYRBZGRN-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.06
Rot. Bonds4

About benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium

benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium (PubChem CID 88734016) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium.

Molecular Properties

Compound Namebenzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
PubChem CID88734016
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namebenzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
SMILESC=C(C)C(=O)OCC[NH3+].O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H11NO2.C6H6O3S/c1-5(2)6(8)9-4-3-7;7-10(8,9)6-4-2-1-3-5-6/h1,3-4,7H2,2H3;1-5H,(H,7,8,9)
InChIKeyTUZXMBHYRBZGRN-UHFFFAOYSA-N
XLogP-0.06
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
methanesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 159250913
diazanium;2-(2-methylprop-2-enoyloxy)ethylazanium;trichloride
CID 143861724
2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
CID 160633898
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate
CID 23405242
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propan-2-ylazanium;4-methylbenzenesulfonate
CID 139767856
2-diphenylsilyloxyethyl 2-methylprop-2-enoate
CID 174754381
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
benzene;benzenesulfonate;ethane
CID 157453988

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium?
The IUPAC name of benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium (CID 88734016) is benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium.
What is the SMILES notation for benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium?
The canonical SMILES for benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium is C=C(C)C(=O)OCC[NH3+].O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium?
The InChIKey is TUZXMBHYRBZGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C6H6O3S/c1-5(2)6(8)9-4-3-7;7-10(8,9)6-4-2-1-3-5-6/h1,3-4,7H2,2H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium?
benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium has a molecular weight of 287.34 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium is sourced from PubChem (CID 88734016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).