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

C11H7F4O5S- — CID 157358210

IUPAC2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate
SMILESC=CCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C11H8F4O5S/c1-2-3-4-5(16)20-10-6(12)8(14)11(21(17,18)19)9(15)7(10)13/h2H,1,3-4H2,(H,17,18,19)/p-1
InChIKeyBIIJSSKKNDLRPE-UHFFFAOYSA-M
MW327.23 g/mol
LogP2.02
Rot. Bonds5

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

2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate (PubChem CID 157358210) has the molecular formula C11H7F4O5S- and a molecular weight of 327.23 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate
PubChem CID157358210
Molecular FormulaC11H7F4O5S-
Molecular Weight327.23 g/mol
Exact Mass327.00
IUPAC Name2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate
SMILESC=CCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C11H8F4O5S/c1-2-3-4-5(16)20-10-6(12)8(14)11(21(17,18)19)9(15)7(10)13/h2H,1,3-4H2,(H,17,18,19)/p-1
InChIKeyBIIJSSKKNDLRPE-UHFFFAOYSA-M
XLogP2.02
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate (CID 157358210) is 2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate 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-enoyloxybenzenesulfonate?
The InChIKey is BIIJSSKKNDLRPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8F4O5S/c1-2-3-4-5(16)20-10-6(12)8(14)11(21(17,18)19)9(15)7(10)13/h2H,1,3-4H2,(H,17,18,19)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate has a molecular weight of 327.23 g/mol, XLogP of 2.02, 5 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-enoyloxybenzenesulfonate is sourced from PubChem (CID 157358210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).