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

C11H6F4O5S — CID 71581558

IUPAC2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid
SMILESC#CCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C11H6F4O5S/c1-2-3-4-5(16)20-10-6(12)8(14)11(21(17,18)19)9(15)7(10)13/h1H,3-4H2,(H,17,18,19)
InChIKeyKJFVPFIAJBVBIW-UHFFFAOYSA-N
MW326.22 g/mol
LogP1.81
Rot. Bonds4

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

2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid (PubChem CID 71581558) has the molecular formula C11H6F4O5S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid
PubChem CID71581558
Molecular FormulaC11H6F4O5S
Molecular Weight326.22 g/mol
Exact Mass325.99
IUPAC Name2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid
SMILESC#CCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C11H6F4O5S/c1-2-3-4-5(16)20-10-6(12)8(14)11(21(17,18)19)9(15)7(10)13/h1H,3-4H2,(H,17,18,19)
InChIKeyKJFVPFIAJBVBIW-UHFFFAOYSA-N
XLogP1.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid (CID 71581558) is 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid is C#CCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid?
The InChIKey is KJFVPFIAJBVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4O5S/c1-2-3-4-5(16)20-10-6(12)8(14)11(21(17,18)19)9(15)7(10)13/h1H,3-4H2,(H,17,18,19).
What are the key properties of 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid has a molecular weight of 326.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonic acid is sourced from PubChem (CID 71581558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).