sodium 3-chloro-2,4-difluorobenzenesulfinate

C6H2ClF2NaO2S — CID 139606133

IUPACsodium 3-chloro-2,4-difluorobenzenesulfinate
SMILESO=S([O-])c1ccc(F)c(Cl)c1F.[Na+]
InChIInChI=1S/C6H3ClF2O2S.Na/c7-5-3(8)1-2-4(6(5)9)12(10)11;/h1-2H,(H,10,11);/q;+1/p-1
InChIKeyVOWHTVHOZJXCHZ-UHFFFAOYSA-M
MW234.59 g/mol
LogP-1.14
Rot. Bonds1

About sodium 3-chloro-2,4-difluorobenzenesulfinate

sodium 3-chloro-2,4-difluorobenzenesulfinate (PubChem CID 139606133) has the molecular formula C6H2ClF2NaO2S and a molecular weight of 234.59 g/mol. Its IUPAC name is sodium 3-chloro-2,4-difluorobenzenesulfinate.

Molecular Properties

Compound Namesodium 3-chloro-2,4-difluorobenzenesulfinate
PubChem CID139606133
Molecular FormulaC6H2ClF2NaO2S
Molecular Weight234.59 g/mol
Exact Mass233.93
IUPAC Namesodium 3-chloro-2,4-difluorobenzenesulfinate
SMILESO=S([O-])c1ccc(F)c(Cl)c1F.[Na+]
InChIInChI=1S/C6H3ClF2O2S.Na/c7-5-3(8)1-2-4(6(5)9)12(10)11;/h1-2H,(H,10,11);/q;+1/p-1
InChIKeyVOWHTVHOZJXCHZ-UHFFFAOYSA-M
XLogP-1.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.59
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Sodium 4-chlorobenzenesulfinate
CID 23664783
3-Chlorobenzenesulphonyl chloride
CID 17909
3-Chloro-4-fluorobenzenesulphonyl chloride
CID 145222
4-Chloro-2-fluorobenzene-1-sulfonyl chloride
CID 2778860
3-Chlorobenzene-1-sulfonyl fluoride
CID 21699831
4-Chloro-3-fluorobenzene-1-sulfonyl chloride
CID 43566192
5-Chloro-2-fluorobenzenesulfonamide
CID 1268284
3-Chloro-4-fluorobenzenesulfonamide
CID 7509883
5-Chloro-2,4-difluorobenzenesulphonyl chloride
CID 2773527
2,5-Dichloro-4-fluorobenzene-1-sulfonyl chloride
CID 56604736
2-Chloro-4-fluorobenzene-1-sulfonyl chloride
CID 522846
3-Chlorobenzenesulfinic acid
CID 14958217

Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-2,4-difluorobenzenesulfinate?
The IUPAC name of sodium 3-chloro-2,4-difluorobenzenesulfinate (CID 139606133) is sodium 3-chloro-2,4-difluorobenzenesulfinate.
What is the SMILES notation for sodium 3-chloro-2,4-difluorobenzenesulfinate?
The canonical SMILES for sodium 3-chloro-2,4-difluorobenzenesulfinate is O=S([O-])c1ccc(F)c(Cl)c1F.[Na+].
What is the InChIKey of sodium 3-chloro-2,4-difluorobenzenesulfinate?
The InChIKey is VOWHTVHOZJXCHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3ClF2O2S.Na/c7-5-3(8)1-2-4(6(5)9)12(10)11;/h1-2H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3-chloro-2,4-difluorobenzenesulfinate?
sodium 3-chloro-2,4-difluorobenzenesulfinate has a molecular weight of 234.59 g/mol, XLogP of -1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-2,4-difluorobenzenesulfinate is sourced from PubChem (CID 139606133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).