4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate

C17H13F4O4S2- — CID 140670051

IUPAC4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(OCCCSc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C17H14F4O4S2/c1-2-10-4-6-11(7-5-10)25-8-3-9-26-16-12(18)14(20)17(27(22,23)24)15(21)13(16)19/h2,4-7H,1,3,8-9H2,(H,22,23,24)/p-1
InChIKeyXSJZTIZXYOOXHG-UHFFFAOYSA-M
MW421.41 g/mol
LogP4.35
Rot. Bonds8

About 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate

4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 140670051) has the molecular formula C17H13F4O4S2- and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID140670051
Molecular FormulaC17H13F4O4S2-
Molecular Weight421.41 g/mol
Exact Mass421.02
IUPAC Name4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(OCCCSc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C17H14F4O4S2/c1-2-10-4-6-11(7-5-10)25-8-3-9-26-16-12(18)14(20)17(27(22,23)24)15(21)13(16)19/h2,4-7H,1,3,8-9H2,(H,22,23,24)/p-1
InChIKeyXSJZTIZXYOOXHG-UHFFFAOYSA-M
XLogP4.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate (CID 140670051) is 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate is C=Cc1ccc(OCCCSc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is XSJZTIZXYOOXHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F4O4S2/c1-2-10-4-6-11(7-5-10)25-8-3-9-26-16-12(18)14(20)17(27(22,23)24)15(21)13(16)19/h2,4-7H,1,3,8-9H2,(H,22,23,24)/p-1.
What are the key properties of 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 421.41 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethenylphenoxy)propylsulfanyl]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 140670051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).