4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate

C15H9F4O4S- — CID 59554726

IUPAC4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C15H10F4O4S/c1-2-8-3-5-9(6-4-8)7-23-14-10(16)12(18)15(24(20,21)22)13(19)11(14)17/h2-6H,1,7H2,(H,20,21,22)/p-1
InChIKeyFJKSXBDJVCDHLB-UHFFFAOYSA-M
MW361.29 g/mol
LogP3.37
Rot. Bonds5

About 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate

4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 59554726) has the molecular formula C15H9F4O4S- and a molecular weight of 361.29 g/mol. Its IUPAC name is 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID59554726
Molecular FormulaC15H9F4O4S-
Molecular Weight361.29 g/mol
Exact Mass361.02
IUPAC Name4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C15H10F4O4S/c1-2-8-3-5-9(6-4-8)7-23-14-10(16)12(18)15(24(20,21)22)13(19)11(14)17/h2-6H,1,7H2,(H,20,21,22)/p-1
InChIKeyFJKSXBDJVCDHLB-UHFFFAOYSA-M
XLogP3.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 59554726) is 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate is C=Cc1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is FJKSXBDJVCDHLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10F4O4S/c1-2-8-3-5-9(6-4-8)7-23-14-10(16)12(18)15(24(20,21)22)13(19)11(14)17/h2-6H,1,7H2,(H,20,21,22)/p-1.
What are the key properties of 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 361.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 59554726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).