4-(2-ethoxy-2-oxoethyl)benzenesulfinate

C10H11O4S- — CID 144684303

IUPAC4-(2-ethoxy-2-oxoethyl)benzenesulfinate
SMILESCCOC(=O)Cc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C10H12O4S/c1-2-14-10(11)7-8-3-5-9(6-4-8)15(12)13/h3-6H,2,7H2,1H3,(H,12,13)/p-1
InChIKeyRTZWUKDAKFCIST-UHFFFAOYSA-M
MW227.26 g/mol
LogP1.03
Rot. Bonds4

About 4-(2-ethoxy-2-oxoethyl)benzenesulfinate

4-(2-ethoxy-2-oxoethyl)benzenesulfinate (PubChem CID 144684303) has the molecular formula C10H11O4S- and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(2-ethoxy-2-oxoethyl)benzenesulfinate.

Molecular Properties

Compound Name4-(2-ethoxy-2-oxoethyl)benzenesulfinate
PubChem CID144684303
Molecular FormulaC10H11O4S-
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name4-(2-ethoxy-2-oxoethyl)benzenesulfinate
SMILESCCOC(=O)Cc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C10H12O4S/c1-2-14-10(11)7-8-3-5-9(6-4-8)15(12)13/h3-6H,2,7H2,1H3,(H,12,13)/p-1
InChIKeyRTZWUKDAKFCIST-UHFFFAOYSA-M
XLogP1.03
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-ethoxy-2-oxoethyl)benzenesulfinate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
ethyl 2-[4-[3-(4-chlorophenyl)sulfinylpropyl]phenyl]acetate
CID 14442081
CID 57459210
CID 57459210
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 165449914
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-oxoethyl)benzenesulfinate?
The IUPAC name of 4-(2-ethoxy-2-oxoethyl)benzenesulfinate (CID 144684303) is 4-(2-ethoxy-2-oxoethyl)benzenesulfinate.
What is the SMILES notation for 4-(2-ethoxy-2-oxoethyl)benzenesulfinate?
The canonical SMILES for 4-(2-ethoxy-2-oxoethyl)benzenesulfinate is CCOC(=O)Cc1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-(2-ethoxy-2-oxoethyl)benzenesulfinate?
The InChIKey is RTZWUKDAKFCIST-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S/c1-2-14-10(11)7-8-3-5-9(6-4-8)15(12)13/h3-6H,2,7H2,1H3,(H,12,13)/p-1.
What are the key properties of 4-(2-ethoxy-2-oxoethyl)benzenesulfinate?
4-(2-ethoxy-2-oxoethyl)benzenesulfinate has a molecular weight of 227.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-oxoethyl)benzenesulfinate is sourced from PubChem (CID 144684303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).