4-(2-methylprop-2-enoyloxy)benzenesulfonic acid

C10H10O5S — CID 18429108

IUPAC4-(2-methylprop-2-enoyloxy)benzenesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H10O5S/c1-7(2)10(11)15-8-3-5-9(6-4-8)16(12,13)14/h3-6H,1H2,2H3,(H,12,13,14)
InChIKeyWGXMUJRZZXSPTF-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.41
Rot. Bonds3

About 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid

4-(2-methylprop-2-enoyloxy)benzenesulfonic acid (PubChem CID 18429108) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)benzenesulfonic acid
PubChem CID18429108
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name4-(2-methylprop-2-enoyloxy)benzenesulfonic acid
SMILESC=C(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H10O5S/c1-7(2)10(11)15-8-3-5-9(6-4-8)16(12,13)14/h3-6H,1H2,2H3,(H,12,13,14)
InChIKeyWGXMUJRZZXSPTF-UHFFFAOYSA-N
XLogP1.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid (CID 18429108) is 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid is C=C(C)C(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid?
The InChIKey is WGXMUJRZZXSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-7(2)10(11)15-8-3-5-9(6-4-8)16(12,13)14/h3-6H,1H2,2H3,(H,12,13,14).
What are the key properties of 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid?
4-(2-methylprop-2-enoyloxy)benzenesulfonic acid has a molecular weight of 242.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)benzenesulfonic acid is sourced from PubChem (CID 18429108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).