2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate

C11H5F4O5S- — CID 71581557

IUPAC2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate
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)/p-1
InChIKeyKJFVPFIAJBVBIW-UHFFFAOYSA-M
MW325.22 g/mol
LogP1.47
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate (PubChem CID 71581557) has the molecular formula C11H5F4O5S- and a molecular weight of 325.22 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate
PubChem CID71581557
Molecular FormulaC11H5F4O5S-
Molecular Weight325.22 g/mol
Exact Mass324.98
IUPAC Name2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate
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)/p-1
InChIKeyKJFVPFIAJBVBIW-UHFFFAOYSA-M
XLogP1.47
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ynoyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate (CID 71581557) is 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate 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-ynoyloxybenzenesulfonate?
The InChIKey is KJFVPFIAJBVBIW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate has a molecular weight of 325.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-pent-4-ynoyloxybenzenesulfonate is sourced from PubChem (CID 71581557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).