5-ethoxycarbonyl-2-fluorobenzenesulfinic acid

C9H9FO4S — CID 165453657

IUPAC5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
SMILESCCOC(=O)c1ccc(F)c(S(=O)O)c1
InChIInChI=1S/C9H9FO4S/c1-2-14-9(11)6-3-4-7(10)8(5-6)15(12)13/h3-5H,2H2,1H3,(H,12,13)
InChIKeyKMTYYGBAOBADAU-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.58
Rot. Bonds3

About 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid

5-ethoxycarbonyl-2-fluorobenzenesulfinic acid (PubChem CID 165453657) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
PubChem CID165453657
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
SMILESCCOC(=O)c1ccc(F)c(S(=O)O)c1
InChIInChI=1S/C9H9FO4S/c1-2-14-9(11)6-3-4-7(10)8(5-6)15(12)13/h3-5H,2H2,1H3,(H,12,13)
InChIKeyKMTYYGBAOBADAU-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate
CID 165450254
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-difluoroboranylbenzoate
CID 59157456
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
butyl 4-fluoro-3-methylbenzoate
CID 63297434
ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 82779803

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid?
The IUPAC name of 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid (CID 165453657) is 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid?
The canonical SMILES for 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid is CCOC(=O)c1ccc(F)c(S(=O)O)c1.
What is the InChIKey of 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid?
The InChIKey is KMTYYGBAOBADAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c1-2-14-9(11)6-3-4-7(10)8(5-6)15(12)13/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid?
5-ethoxycarbonyl-2-fluorobenzenesulfinic acid has a molecular weight of 232.23 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2-fluorobenzenesulfinic acid is sourced from PubChem (CID 165453657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).