4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate

C15H7F4O5S- — CID 140660544

IUPAC4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(OC(=O)c2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C15H8F4O5S/c1-2-7-3-5-8(6-4-7)24-15(20)9-10(16)12(18)14(25(21,22)23)13(19)11(9)17/h2-6H,1H2,(H,21,22,23)/p-1
InChIKeyMHTADFMDYSLTIM-UHFFFAOYSA-M
MW375.28 g/mol
LogP3.01
Rot. Bonds4

About 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate

4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 140660544) has the molecular formula C15H7F4O5S- and a molecular weight of 375.28 g/mol. Its IUPAC name is 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID140660544
Molecular FormulaC15H7F4O5S-
Molecular Weight375.28 g/mol
Exact Mass375.00
IUPAC Name4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(OC(=O)c2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C15H8F4O5S/c1-2-7-3-5-8(6-4-7)24-15(20)9-10(16)12(18)14(25(21,22)23)13(19)11(9)17/h2-6H,1H2,(H,21,22,23)/p-1
InChIKeyMHTADFMDYSLTIM-UHFFFAOYSA-M
XLogP3.01
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate (CID 140660544) is 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate is C=Cc1ccc(OC(=O)c2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is MHTADFMDYSLTIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H8F4O5S/c1-2-7-3-5-8(6-4-7)24-15(20)9-10(16)12(18)14(25(21,22)23)13(19)11(9)17/h2-6H,1H2,(H,21,22,23)/p-1.
What are the key properties of 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate?
4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 375.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylphenoxy)carbonyl-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 140660544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).