2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid

C11H6F4O5S — CID 156598489

IUPAC2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid
SMILESCCC#CC(=O)Oc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C11H6F4O5S/c1-2-3-4-5(16)20-10-8(14)6(12)7(13)9(15)11(10)21(17,18)19/h2H2,1H3,(H,17,18,19)
InChIKeyYXNNFOMHBLIQEL-UHFFFAOYSA-N
MW326.22 g/mol
LogP1.81
Rot. Bonds2

About 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid

2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid (PubChem CID 156598489) has the molecular formula C11H6F4O5S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid
PubChem CID156598489
Molecular FormulaC11H6F4O5S
Molecular Weight326.22 g/mol
Exact Mass325.99
IUPAC Name2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid
SMILESCCC#CC(=O)Oc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C11H6F4O5S/c1-2-3-4-5(16)20-10-8(14)6(12)7(13)9(15)11(10)21(17,18)19/h2H2,1H3,(H,17,18,19)
InChIKeyYXNNFOMHBLIQEL-UHFFFAOYSA-N
XLogP1.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-Tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonic acid
CID 46737777
4-(2,2-Dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 57817337
2,3,5,6-Tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonate
CID 58037093
2,3,5,6-Tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid
CID 58037094
4-Acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58907713
4-Acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58907714
[2,3,5,6-Tetrafluoro-4-(trioxidanylsulfanyl)phenyl] acetate
CID 58962083
2,3,5,6-Tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate
CID 71581557
2,3,5,6-Tetrafluoro-4-(pent-4-ynoyloxy)benzenesulfonic acid
CID 71581558
(2,3,4,5,6-Pentafluorophenyl) 2-methylsulfonylacetate
CID 89156448
2,3,5,6-Tetrafluoro-4-heptanoyloxybenzenesulfonic acid
CID 89787861
4-Butanoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89832318

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid (CID 156598489) is 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid is CCC#CC(=O)Oc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid?
The InChIKey is YXNNFOMHBLIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4O5S/c1-2-3-4-5(16)20-10-8(14)6(12)7(13)9(15)11(10)21(17,18)19/h2H2,1H3,(H,17,18,19).
What are the key properties of 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid?
2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid has a molecular weight of 326.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-pent-2-ynoyloxybenzenesulfonic acid is sourced from PubChem (CID 156598489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).