2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid

C6H2F4O3S2 — CID 59081809

IUPAC2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(S)c(F)c1F
InChIInChI=1S/C6H2F4O3S2/c7-1-3(9)6(15(11,12)13)4(10)2(8)5(1)14/h14H,(H,11,12,13)
InChIKeyRWGDCDGKQNECLV-UHFFFAOYSA-N
MW262.20 g/mol
LogP1.78
Rot. Bonds1

About 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid

2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid (PubChem CID 59081809) has the molecular formula C6H2F4O3S2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid
PubChem CID59081809
Molecular FormulaC6H2F4O3S2
Molecular Weight262.20 g/mol
Exact Mass261.94
IUPAC Name2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(S)c(F)c1F
InChIInChI=1S/C6H2F4O3S2/c7-1-3(9)6(15(11,12)13)4(10)2(8)5(1)14/h14H,(H,11,12,13)
InChIKeyRWGDCDGKQNECLV-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid (CID 59081809) is 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(S)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid?
The InChIKey is RWGDCDGKQNECLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F4O3S2/c7-1-3(9)6(15(11,12)13)4(10)2(8)5(1)14/h14H,(H,11,12,13).
What are the key properties of 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid has a molecular weight of 262.20 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-sulfanylbenzenesulfonic acid is sourced from PubChem (CID 59081809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).