3-carboxy-2,4-difluorobenzenesulfinate

C7H3F2O4S- — CID 118469300

IUPAC3-carboxy-2,4-difluorobenzenesulfinate
SMILESO=C(O)c1c(F)ccc(S(=O)[O-])c1F
InChIInChI=1S/C7H4F2O4S/c8-3-1-2-4(14(12)13)6(9)5(3)7(10)11/h1-2H,(H,10,11)(H,12,13)/p-1
InChIKeyOKTFFTWSOGVGSP-UHFFFAOYSA-M
MW221.16 g/mol
LogP0.90
Rot. Bonds2

About 3-carboxy-2,4-difluorobenzenesulfinate

3-carboxy-2,4-difluorobenzenesulfinate (PubChem CID 118469300) has the molecular formula C7H3F2O4S- and a molecular weight of 221.16 g/mol. Its IUPAC name is 3-carboxy-2,4-difluorobenzenesulfinate.

Molecular Properties

Compound Name3-carboxy-2,4-difluorobenzenesulfinate
PubChem CID118469300
Molecular FormulaC7H3F2O4S-
Molecular Weight221.16 g/mol
Exact Mass220.97
IUPAC Name3-carboxy-2,4-difluorobenzenesulfinate
SMILESO=C(O)c1c(F)ccc(S(=O)[O-])c1F
InChIInChI=1S/C7H4F2O4S/c8-3-1-2-4(14(12)13)6(9)5(3)7(10)11/h1-2H,(H,10,11)(H,12,13)/p-1
InChIKeyOKTFFTWSOGVGSP-UHFFFAOYSA-M
XLogP0.90
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 50.90
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 3-chloro-2,4-difluorobenzenesulfinate
CID 139606133
2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene
CID 68726268
2,6-difluoro-3-(propylsulfinylamino)benzoic acid
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2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281
3-(dimethylamino)-2,6-difluorobenzoic acid
CID 130586913
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
3-bromo-6-fluorophthalic acid
CID 164890532
3-amino-6-fluorophthalic acid
CID 142417413
2,3-difluoro-6-sulfanylbenzoic acid
CID 156556982
2-(aminomethyl)-3,6-difluorobenzoic acid
CID 115017213
2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid
CID 162557674

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-2,4-difluorobenzenesulfinate?
The IUPAC name of 3-carboxy-2,4-difluorobenzenesulfinate (CID 118469300) is 3-carboxy-2,4-difluorobenzenesulfinate.
What is the SMILES notation for 3-carboxy-2,4-difluorobenzenesulfinate?
The canonical SMILES for 3-carboxy-2,4-difluorobenzenesulfinate is O=C(O)c1c(F)ccc(S(=O)[O-])c1F.
What is the InChIKey of 3-carboxy-2,4-difluorobenzenesulfinate?
The InChIKey is OKTFFTWSOGVGSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4F2O4S/c8-3-1-2-4(14(12)13)6(9)5(3)7(10)11/h1-2H,(H,10,11)(H,12,13)/p-1.
What are the key properties of 3-carboxy-2,4-difluorobenzenesulfinate?
3-carboxy-2,4-difluorobenzenesulfinate has a molecular weight of 221.16 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-2,4-difluorobenzenesulfinate is sourced from PubChem (CID 118469300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).