sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate

C10H11NaO4S — CID 165449914

IUPACsodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate
SMILESCCOC(=O)Cc1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-2-14-10(11)7-8-5-3-4-6-9(8)15(12)13;/h3-6H,2,7H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyABMUWDUMXXSVFS-UHFFFAOYSA-M
MW250.25 g/mol
LogP-1.97
Rot. Bonds4

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

sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate (PubChem CID 165449914) has the molecular formula C10H11NaO4S and a molecular weight of 250.25 g/mol. Its IUPAC name is sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate.

Molecular Properties

Compound Namesodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate
PubChem CID165449914
Molecular FormulaC10H11NaO4S
Molecular Weight250.25 g/mol
Exact Mass250.03
IUPAC Namesodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate
SMILESCCOC(=O)Cc1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-2-14-10(11)7-8-5-3-4-6-9(8)15(12)13;/h3-6H,2,7H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyABMUWDUMXXSVFS-UHFFFAOYSA-M
XLogP-1.97
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-ethylbenzenesulfinate
CID 70592875
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
ethyl 2-[2-(2-bromoethyl)phenyl]acetate
CID 174487319
ethyl 2-phenylacetate
CID 7590
ethyl 2-[2-(3-oxobutyl)phenyl]acetate
CID 101402561
ethyl 2-(2-butan-2-yloxyphenyl)acetate
CID 152870971

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate?
The IUPAC name of sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate (CID 165449914) is sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate.
What is the SMILES notation for sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate?
The canonical SMILES for sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate is CCOC(=O)Cc1ccccc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate?
The InChIKey is ABMUWDUMXXSVFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S.Na/c1-2-14-10(11)7-8-5-3-4-6-9(8)15(12)13;/h3-6H,2,7H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate?
sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate has a molecular weight of 250.25 g/mol, XLogP of -1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate is sourced from PubChem (CID 165449914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).