4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate

C18H15F4O6S- — CID 123450213

IUPAC4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1
InChIInChI=1S/C18H16F4O6S/c1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20/h5-8H,4H2,1-3H3,(H,24,25,26)/p-1
InChIKeyVQLFSXAGWZITHN-UHFFFAOYSA-M
MW435.37 g/mol
LogP4.24
Rot. Bonds6

About 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate

4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 123450213) has the molecular formula C18H15F4O6S- and a molecular weight of 435.37 g/mol. Its IUPAC name is 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID123450213
Molecular FormulaC18H15F4O6S-
Molecular Weight435.37 g/mol
Exact Mass435.05
IUPAC Name4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1
InChIInChI=1S/C18H16F4O6S/c1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20/h5-8H,4H2,1-3H3,(H,24,25,26)/p-1
InChIKeyVQLFSXAGWZITHN-UHFFFAOYSA-M
XLogP4.24
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate (CID 123450213) is 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(=O)OC)c1.
What is the InChIKey of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is VQLFSXAGWZITHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16F4O6S/c1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20/h5-8H,4H2,1-3H3,(H,24,25,26)/p-1.
What are the key properties of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate?
4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 435.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 123450213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).