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

C17H15F4O4S- — CID 59409221

IUPAC4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C17H16F4O4S/c1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h4-7,9H,3,8H2,1-2H3,(H,22,23,24)/p-1
InChIKeyXKHLVAKGRGEWFC-UHFFFAOYSA-M
MW391.36 g/mol
LogP4.24
Rot. Bonds6

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

4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 59409221) has the molecular formula C17H15F4O4S- and a molecular weight of 391.36 g/mol. Its IUPAC name is 4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID59409221
Molecular FormulaC17H15F4O4S-
Molecular Weight391.36 g/mol
Exact Mass391.06
IUPAC Name4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C17H16F4O4S/c1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h4-7,9H,3,8H2,1-2H3,(H,22,23,24)/p-1
InChIKeyXKHLVAKGRGEWFC-UHFFFAOYSA-M
XLogP4.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 54.24
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-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 59409221) is 4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is XKHLVAKGRGEWFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16F4O4S/c1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h4-7,9H,3,8H2,1-2H3,(H,22,23,24)/p-1.
What are the key properties of 4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 391.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 59409221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).