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

C6HF4NaO3S2 — CID 177244379

IUPACsodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(S)c(F)c1F.[Na+]
InChIInChI=1S/C6H2F4O3S2.Na/c7-1-3(9)6(15(11,12)13)4(10)2(8)5(1)14;/h14H,(H,11,12,13);/q;+1/p-1
InChIKeyVEHHNXIGEUGASD-UHFFFAOYSA-M
MW284.19 g/mol
LogP-1.56
Rot. Bonds1

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

sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate (PubChem CID 177244379) has the molecular formula C6HF4NaO3S2 and a molecular weight of 284.19 g/mol. Its IUPAC name is sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate
PubChem CID177244379
Molecular FormulaC6HF4NaO3S2
Molecular Weight284.19 g/mol
Exact Mass283.92
IUPAC Namesodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(S)c(F)c1F.[Na+]
InChIInChI=1S/C6H2F4O3S2.Na/c7-1-3(9)6(15(11,12)13)4(10)2(8)5(1)14;/h14H,(H,11,12,13);/q;+1/p-1
InChIKeyVEHHNXIGEUGASD-UHFFFAOYSA-M
XLogP-1.56
TPSA57.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate?
The IUPAC name of sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate (CID 177244379) is sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate.
What is the SMILES notation for sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate?
The canonical SMILES for sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(S)c(F)c1F.[Na+].
What is the InChIKey of sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate?
The InChIKey is VEHHNXIGEUGASD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H2F4O3S2.Na/c7-1-3(9)6(15(11,12)13)4(10)2(8)5(1)14;/h14H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate?
sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate has a molecular weight of 284.19 g/mol, XLogP of -1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonate is sourced from PubChem (CID 177244379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).