sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate

C9H8FNaO4S — CID 165450254

IUPACsodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate
SMILESCCOC(=O)c1ccc(S(=O)[O-])c(F)c1.[Na+]
InChIInChI=1S/C9H9FO4S.Na/c1-2-14-9(11)6-3-4-8(15(12)13)7(10)5-6;/h3-5H,2H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyZBIAFIZNYVDIAF-UHFFFAOYSA-M
MW254.21 g/mol
LogP-1.76
Rot. Bonds3

About sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate

sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate (PubChem CID 165450254) has the molecular formula C9H8FNaO4S and a molecular weight of 254.21 g/mol. Its IUPAC name is sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate.

Molecular Properties

Compound Namesodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate
PubChem CID165450254
Molecular FormulaC9H8FNaO4S
Molecular Weight254.21 g/mol
Exact Mass254.00
IUPAC Namesodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate
SMILESCCOC(=O)c1ccc(S(=O)[O-])c(F)c1.[Na+]
InChIInChI=1S/C9H9FO4S.Na/c1-2-14-9(11)6-3-4-8(15(12)13)7(10)5-6;/h3-5H,2H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyZBIAFIZNYVDIAF-UHFFFAOYSA-M
XLogP-1.76
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-1.76
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

5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
CID 165453657
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105

Frequently Asked Questions

What is the IUPAC name of sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate?
The IUPAC name of sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate (CID 165450254) is sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate.
What is the SMILES notation for sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate?
The canonical SMILES for sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate is CCOC(=O)c1ccc(S(=O)[O-])c(F)c1.[Na+].
What is the InChIKey of sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate?
The InChIKey is ZBIAFIZNYVDIAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9FO4S.Na/c1-2-14-9(11)6-3-4-8(15(12)13)7(10)5-6;/h3-5H,2H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate?
sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate has a molecular weight of 254.21 g/mol, XLogP of -1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethoxycarbonyl-2-fluorobenzenesulfinate is sourced from PubChem (CID 165450254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).