4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate

C16H9F6O4S- — CID 140673049

IUPAC4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate
SMILESC=Cc1ccc(Oc2cc(C(F)(F)F)c(S(=O)(=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H10F6O4S/c1-2-9-3-5-10(6-4-9)26-11-7-12(15(17,18)19)14(27(23,24)25)13(8-11)16(20,21)22/h2-8H,1H2,(H,23,24,25)/p-1
InChIKeyHINKODNCVUJVCS-UHFFFAOYSA-M
MW411.30 g/mol
LogP5.06
Rot. Bonds4

About 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate

4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate (PubChem CID 140673049) has the molecular formula C16H9F6O4S- and a molecular weight of 411.30 g/mol. Its IUPAC name is 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate
PubChem CID140673049
Molecular FormulaC16H9F6O4S-
Molecular Weight411.30 g/mol
Exact Mass411.01
IUPAC Name4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate
SMILESC=Cc1ccc(Oc2cc(C(F)(F)F)c(S(=O)(=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H10F6O4S/c1-2-9-3-5-10(6-4-9)26-11-7-12(15(17,18)19)14(27(23,24)25)13(8-11)16(20,21)22/h2-8H,1H2,(H,23,24,25)/p-1
InChIKeyHINKODNCVUJVCS-UHFFFAOYSA-M
XLogP5.06
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate (CID 140673049) is 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate is C=Cc1ccc(Oc2cc(C(F)(F)F)c(S(=O)(=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is HINKODNCVUJVCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10F6O4S/c1-2-9-3-5-10(6-4-9)26-11-7-12(15(17,18)19)14(27(23,24)25)13(8-11)16(20,21)22/h2-8H,1H2,(H,23,24,25)/p-1.
What are the key properties of 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate?
4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 411.30 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylphenoxy)-2,6-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 140673049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).