4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate

C11H11O3S- — CID 91346655

IUPAC4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate
SMILESCC(=O)C=Cc1cc(S(=O)[O-])ccc1C
InChIInChI=1S/C11H12O3S/c1-8-3-6-11(15(13)14)7-10(8)5-4-9(2)12/h3-7H,1-2H3,(H,13,14)/p-1
InChIKeyPNTAAXJEILZMCA-UHFFFAOYSA-M
MW223.27 g/mol
LogP1.84
Rot. Bonds3

About 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate

4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate (PubChem CID 91346655) has the molecular formula C11H11O3S- and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate.

Molecular Properties

Compound Name4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate
PubChem CID91346655
Molecular FormulaC11H11O3S-
Molecular Weight223.27 g/mol
Exact Mass223.04
IUPAC Name4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate
SMILESCC(=O)C=Cc1cc(S(=O)[O-])ccc1C
InChIInChI=1S/C11H12O3S/c1-8-3-6-11(15(13)14)7-10(8)5-4-9(2)12/h3-7H,1-2H3,(H,13,14)/p-1
InChIKeyPNTAAXJEILZMCA-UHFFFAOYSA-M
XLogP1.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate?
The IUPAC name of 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate (CID 91346655) is 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate.
What is the SMILES notation for 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate?
The canonical SMILES for 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate is CC(=O)C=Cc1cc(S(=O)[O-])ccc1C.
What is the InChIKey of 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate?
The InChIKey is PNTAAXJEILZMCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O3S/c1-8-3-6-11(15(13)14)7-10(8)5-4-9(2)12/h3-7H,1-2H3,(H,13,14)/p-1.
What are the key properties of 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate?
4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate has a molecular weight of 223.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-oxobut-1-enyl)benzenesulfinate is sourced from PubChem (CID 91346655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).