4-prop-2-enoyloxybenzenesulfonate

C9H7O5S- — CID 59805063

IUPAC4-prop-2-enoyloxybenzenesulfonate
SMILESC=CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H8O5S/c1-2-9(10)14-7-3-5-8(6-4-7)15(11,12)13/h2-6H,1H2,(H,11,12,13)/p-1
InChIKeyDSHOBCIFYOQZPG-UHFFFAOYSA-M
MW227.22 g/mol
LogP0.68
Rot. Bonds3

About 4-prop-2-enoyloxybenzenesulfonate

4-prop-2-enoyloxybenzenesulfonate (PubChem CID 59805063) has the molecular formula C9H7O5S- and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-prop-2-enoyloxybenzenesulfonate.

Molecular Properties

Compound Name4-prop-2-enoyloxybenzenesulfonate
PubChem CID59805063
Molecular FormulaC9H7O5S-
Molecular Weight227.22 g/mol
Exact Mass227.00
IUPAC Name4-prop-2-enoyloxybenzenesulfonate
SMILESC=CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H8O5S/c1-2-9(10)14-7-3-5-8(6-4-7)15(11,12)13/h2-6H,1H2,(H,11,12,13)/p-1
InChIKeyDSHOBCIFYOQZPG-UHFFFAOYSA-M
XLogP0.68
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybenzenesulfonate?
The IUPAC name of 4-prop-2-enoyloxybenzenesulfonate (CID 59805063) is 4-prop-2-enoyloxybenzenesulfonate.
What is the SMILES notation for 4-prop-2-enoyloxybenzenesulfonate?
The canonical SMILES for 4-prop-2-enoyloxybenzenesulfonate is C=CC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-prop-2-enoyloxybenzenesulfonate?
The InChIKey is DSHOBCIFYOQZPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O5S/c1-2-9(10)14-7-3-5-8(6-4-7)15(11,12)13/h2-6H,1H2,(H,11,12,13)/p-1.
What are the key properties of 4-prop-2-enoyloxybenzenesulfonate?
4-prop-2-enoyloxybenzenesulfonate has a molecular weight of 227.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybenzenesulfonate is sourced from PubChem (CID 59805063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).