sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate

C10H9NaO5S — CID 23717481

IUPACsodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate
SMILESC=C(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H10O5S.Na/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);/q;+1/p-1
InChIKeyUJEBDYLRGJMYGC-UHFFFAOYSA-M
MW264.23 g/mol
LogP-1.92
Rot. Bonds3

About sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate

sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate (PubChem CID 23717481) has the molecular formula C10H9NaO5S and a molecular weight of 264.23 g/mol. Its IUPAC name is sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate
PubChem CID23717481
Molecular FormulaC10H9NaO5S
Molecular Weight264.23 g/mol
Exact Mass264.01
IUPAC Namesodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate
SMILESC=C(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H10O5S.Na/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);/q;+1/p-1
InChIKeyUJEBDYLRGJMYGC-UHFFFAOYSA-M
XLogP-1.92
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-1.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate?
The IUPAC name of sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate (CID 23717481) is sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate?
The canonical SMILES for sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate is C=C(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate?
The InChIKey is UJEBDYLRGJMYGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate?
sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate has a molecular weight of 264.23 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-methylprop-2-enoyloxy)benzenesulfonate is sourced from PubChem (CID 23717481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).