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

C6H3F4NO4S2 — CID 126656758

IUPAC2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid
SMILESNS(=O)c1c(F)c(F)c(F)c(S(=O)(=O)O)c1F
InChIInChI=1S/C6H3F4NO4S2/c7-1-2(8)5(16(11)12)4(10)6(3(1)9)17(13,14)15/h11H2,(H,13,14,15)
InChIKeyVOTOVSBCOWAIDA-UHFFFAOYSA-N
MW293.22 g/mol
LogP0.47
Rot. Bonds2

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

2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid (PubChem CID 126656758) has the molecular formula C6H3F4NO4S2 and a molecular weight of 293.22 g/mol. Its IUPAC name is 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid
PubChem CID126656758
Molecular FormulaC6H3F4NO4S2
Molecular Weight293.22 g/mol
Exact Mass292.94
IUPAC Name2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid
SMILESNS(=O)c1c(F)c(F)c(F)c(S(=O)(=O)O)c1F
InChIInChI=1S/C6H3F4NO4S2/c7-1-2(8)5(16(11)12)4(10)6(3(1)9)17(13,14)15/h11H2,(H,13,14,15)
InChIKeyVOTOVSBCOWAIDA-UHFFFAOYSA-N
XLogP0.47
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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
4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048680
sodium 2,3,5,6-tetrafluoro-4-sulfophenolate
CID 100932916
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid
CID 87387907
2,3,5,6-tetrafluorobenzenesulfonic acid
CID 12504399
acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 87347585
2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)benzenesulfonic acid
CID 139920698
2,3,4,5,6-pentafluorobenzenesulfonamide
CID 2063927
isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 88962172
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid?
The IUPAC name of 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid (CID 126656758) is 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid.
What is the SMILES notation for 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid?
The canonical SMILES for 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid is NS(=O)c1c(F)c(F)c(F)c(S(=O)(=O)O)c1F.
What is the InChIKey of 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid?
The InChIKey is VOTOVSBCOWAIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F4NO4S2/c7-1-2(8)5(16(11)12)4(10)6(3(1)9)17(13,14)15/h11H2,(H,13,14,15).
What are the key properties of 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid?
2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid has a molecular weight of 293.22 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrafluoro-5-sulfinamoylbenzenesulfonic acid is sourced from PubChem (CID 126656758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).