4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid

C13H16O5S — CID 88730575

IUPAC4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid
SMILESC=C(C)C(=O)OC(C)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-9(2)13(14)18-10(3)8-11-4-6-12(7-5-11)19(15,16)17/h4-7,10H,1,8H2,2-3H3,(H,15,16,17)
InChIKeyYCDCMUWYKWZUAF-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.98
Rot. Bonds5

About 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid

4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid (PubChem CID 88730575) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid
PubChem CID88730575
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid
SMILESC=C(C)C(=O)OC(C)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-9(2)13(14)18-10(3)8-11-4-6-12(7-5-11)19(15,16)17/h4-7,10H,1,8H2,2-3H3,(H,15,16,17)
InChIKeyYCDCMUWYKWZUAF-UHFFFAOYSA-N
XLogP1.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1-(4-phenyldiazenylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 174346724
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694
lithium 2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 122610801
1-[2-(benzenesulfonyl)acetyl]oxypropan-2-yl 2-methylprop-2-enoate
CID 156637950
ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
CID 158963234
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-[4-[[4-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22602054
2-(4-sulfophenyl)ethane-1,1-disulfonic acid
CID 57097391
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
CID 156621377
4-[(2S)-2-amino-3-[6-[(2S)-2-amino-3-(4-sulfophenyl)propanoyl]oxyhexoxy]-3-oxopropyl]benzenesulfonic acid
CID 102204347
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid (CID 88730575) is 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid is C=C(C)C(=O)OC(C)Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid?
The InChIKey is YCDCMUWYKWZUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-9(2)13(14)18-10(3)8-11-4-6-12(7-5-11)19(15,16)17/h4-7,10H,1,8H2,2-3H3,(H,15,16,17).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid?
4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid has a molecular weight of 284.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)propyl]benzenesulfonic acid is sourced from PubChem (CID 88730575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).