3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate

C11H11O4S- — CID 174399286

IUPAC3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate
SMILESC=CCOC(=O)Cc1cccc(S(=O)[O-])c1
InChIInChI=1S/C11H12O4S/c1-2-6-15-11(12)8-9-4-3-5-10(7-9)16(13)14/h2-5,7H,1,6,8H2,(H,13,14)/p-1
InChIKeyFQJMPWSMPRRNGX-UHFFFAOYSA-M
MW239.27 g/mol
LogP1.20
Rot. Bonds5

About 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate

3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate (PubChem CID 174399286) has the molecular formula C11H11O4S- and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate.

Molecular Properties

Compound Name3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate
PubChem CID174399286
Molecular FormulaC11H11O4S-
Molecular Weight239.27 g/mol
Exact Mass239.04
IUPAC Name3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate
SMILESC=CCOC(=O)Cc1cccc(S(=O)[O-])c1
InChIInChI=1S/C11H12O4S/c1-2-6-15-11(12)8-9-4-3-5-10(7-9)16(13)14/h2-5,7H,1,6,8H2,(H,13,14)/p-1
InChIKeyFQJMPWSMPRRNGX-UHFFFAOYSA-M
XLogP1.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-(3-sulfinatophenyl)acetate
CID 165453725
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
prop-2-enyl 2-(4-iodophenyl)acetate
CID 175438229
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
prop-2-enyl 2-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetate
CID 67854972
prop-2-enyl 2-(2-aminophenyl)acetate
CID 67741343
prop-2-enyl 2-[4-(2-hydroxyphenyl)phenyl]acetate
CID 67659535
prop-2-enyl 3-oxo-3-(2-phenylethylamino)propanoate
CID 67260605
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate?
The IUPAC name of 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate (CID 174399286) is 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate.
What is the SMILES notation for 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate?
The canonical SMILES for 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate is C=CCOC(=O)Cc1cccc(S(=O)[O-])c1.
What is the InChIKey of 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate?
The InChIKey is FQJMPWSMPRRNGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O4S/c1-2-6-15-11(12)8-9-4-3-5-10(7-9)16(13)14/h2-5,7H,1,6,8H2,(H,13,14)/p-1.
What are the key properties of 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate?
3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate has a molecular weight of 239.27 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate is sourced from PubChem (CID 174399286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).