sodium 2,3,4,5,6-pentafluorobenzenesulfinate

C6F5NaO2S — CID 50998771

IUPACsodium 2,3,4,5,6-pentafluorobenzenesulfinate
SMILESO=S([O-])c1c(F)c(F)c(F)c(F)c1F.[Na+]
InChIInChI=1S/C6HF5O2S.Na/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9;/h(H,12,13);/q;+1/p-1
InChIKeyDDHQSTKTIIQGSV-UHFFFAOYSA-M
MW254.11 g/mol
LogP-1.38
Rot. Bonds1

About sodium 2,3,4,5,6-pentafluorobenzenesulfinate

sodium 2,3,4,5,6-pentafluorobenzenesulfinate (PubChem CID 50998771) has the molecular formula C6F5NaO2S and a molecular weight of 254.11 g/mol. Its IUPAC name is sodium 2,3,4,5,6-pentafluorobenzenesulfinate.

Molecular Properties

Compound Namesodium 2,3,4,5,6-pentafluorobenzenesulfinate
PubChem CID50998771
Molecular FormulaC6F5NaO2S
Molecular Weight254.11 g/mol
Exact Mass253.94
IUPAC Namesodium 2,3,4,5,6-pentafluorobenzenesulfinate
SMILESO=S([O-])c1c(F)c(F)c(F)c(F)c1F.[Na+]
InChIInChI=1S/C6HF5O2S.Na/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9;/h(H,12,13);/q;+1/p-1
InChIKeyDDHQSTKTIIQGSV-UHFFFAOYSA-M
XLogP-1.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Pentafluorobenzenesulfonamide
CID 2063927
2,3,4,5,6-Pentafluorobenzenesulfonyl chloride
CID 70026
Barium pentafluorobenzenesulphonate
CID 417247
Pentafluorobenzenesulfonyl fluoride
CID 11807055
2,3,5,6-Tetrafluorobenzene-1,4-disulfonic acid
CID 12504408
Sodium 3,4,5-trifluorobenzene-1-sulfinate
CID 114287143
2,3,4,5,6-Pentafluorobenzenesulfonate
CID 6999133
3,4,5,6-Tetrafluorobenzene-1,2-disulfonic acid
CID 12504405
2,3,4,5,6-Pentafluorobenzenesulfinamide
CID 12530523
2,3,4,5,6-Pentafluorobenzenesulfinyl chloride
CID 12530524
2,3,4,5,6-Pentafluorobenzenesulfinic acid
CID 12593849
Methyl 2,3,4,5,6-pentafluorobenzenesulfinate
CID 22081642

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4,5,6-pentafluorobenzenesulfinate?
The IUPAC name of sodium 2,3,4,5,6-pentafluorobenzenesulfinate (CID 50998771) is sodium 2,3,4,5,6-pentafluorobenzenesulfinate.
What is the SMILES notation for sodium 2,3,4,5,6-pentafluorobenzenesulfinate?
The canonical SMILES for sodium 2,3,4,5,6-pentafluorobenzenesulfinate is O=S([O-])c1c(F)c(F)c(F)c(F)c1F.[Na+].
What is the InChIKey of sodium 2,3,4,5,6-pentafluorobenzenesulfinate?
The InChIKey is DDHQSTKTIIQGSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF5O2S.Na/c7-1-2(8)4(10)6(14(12)13)5(11)3(1)9;/h(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2,3,4,5,6-pentafluorobenzenesulfinate?
sodium 2,3,4,5,6-pentafluorobenzenesulfinate has a molecular weight of 254.11 g/mol, XLogP of -1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5,6-pentafluorobenzenesulfinate is sourced from PubChem (CID 50998771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).