sodium 2,3,5,6-tetrafluoro-4-sulfophenolate

C6HF4NaO4S — CID 100932916

IUPACsodium 2,3,5,6-tetrafluoro-4-sulfophenolate
SMILESO=S(=O)(O)c1c(F)c(F)c([O-])c(F)c1F.[Na+]
InChIInChI=1S/C6H2F4O4S.Na/c7-1-3(9)6(15(12,13)14)4(10)2(8)5(1)11;/h11H,(H,12,13,14);/q;+1/p-1
InChIKeyHVXPVJLSYQBYCR-UHFFFAOYSA-M
MW268.12 g/mol
LogP-2.43
Rot. Bonds1

About sodium 2,3,5,6-tetrafluoro-4-sulfophenolate

sodium 2,3,5,6-tetrafluoro-4-sulfophenolate (PubChem CID 100932916) has the molecular formula C6HF4NaO4S and a molecular weight of 268.12 g/mol. Its IUPAC name is sodium 2,3,5,6-tetrafluoro-4-sulfophenolate.

Molecular Properties

Compound Namesodium 2,3,5,6-tetrafluoro-4-sulfophenolate
PubChem CID100932916
Molecular FormulaC6HF4NaO4S
Molecular Weight268.12 g/mol
Exact Mass267.94
IUPAC Namesodium 2,3,5,6-tetrafluoro-4-sulfophenolate
SMILESO=S(=O)(O)c1c(F)c(F)c([O-])c(F)c1F.[Na+]
InChIInChI=1S/C6H2F4O4S.Na/c7-1-3(9)6(15(12,13)14)4(10)2(8)5(1)11;/h11H,(H,12,13,14);/q;+1/p-1
InChIKeyHVXPVJLSYQBYCR-UHFFFAOYSA-M
XLogP-2.43
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 5-2.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
2,3,5,6-tetrafluorobenzenesulfonic acid
CID 12504399
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid
CID 126656758
2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid
CID 87387907
acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 87347585
2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid
CID 89308691
2,3,5,6-tetrafluoro-4-(2-methylpropylsulfanyl)benzenesulfonic acid
CID 118629625
isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 88962172
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,5,6-tetrafluoro-4-sulfophenolate?
The IUPAC name of sodium 2,3,5,6-tetrafluoro-4-sulfophenolate (CID 100932916) is sodium 2,3,5,6-tetrafluoro-4-sulfophenolate.
What is the SMILES notation for sodium 2,3,5,6-tetrafluoro-4-sulfophenolate?
The canonical SMILES for sodium 2,3,5,6-tetrafluoro-4-sulfophenolate is O=S(=O)(O)c1c(F)c(F)c([O-])c(F)c1F.[Na+].
What is the InChIKey of sodium 2,3,5,6-tetrafluoro-4-sulfophenolate?
The InChIKey is HVXPVJLSYQBYCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H2F4O4S.Na/c7-1-3(9)6(15(12,13)14)4(10)2(8)5(1)11;/h11H,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2,3,5,6-tetrafluoro-4-sulfophenolate?
sodium 2,3,5,6-tetrafluoro-4-sulfophenolate has a molecular weight of 268.12 g/mol, XLogP of -2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,5,6-tetrafluoro-4-sulfophenolate is sourced from PubChem (CID 100932916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).