4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid

C17H12F8O4S — CID 118880239

IUPAC4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1c(F)c(F)c(OCc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H12F8O4S/c1-3-5(2)7-10(20)12(22)16(13(23)11(7)21)29-4-6-8(18)14(24)17(30(26,27)28)15(25)9(6)19/h5H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyQYGQORRWSKUDSE-UHFFFAOYSA-N
MW464.33 g/mol
LogP5.14
Rot. Bonds6

About 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 118880239) has the molecular formula C17H12F8O4S and a molecular weight of 464.33 g/mol. Its IUPAC name is 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID118880239
Molecular FormulaC17H12F8O4S
Molecular Weight464.33 g/mol
Exact Mass464.03
IUPAC Name4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1c(F)c(F)c(OCc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H12F8O4S/c1-3-5(2)7-10(20)12(22)16(13(23)11(7)21)29-4-6-8(18)14(24)17(30(26,27)28)15(25)9(6)19/h5H,3-4H2,1-2H3,(H,26,27,28)
InChIKeyQYGQORRWSKUDSE-UHFFFAOYSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.33
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 58364054
CID 58364054
CID 58364055
CID 58364055
CID 59409221
CID 59409221
CID 59409222
CID 59409222
CID 59414790
CID 59414790
CID 59554743
CID 59554743
CID 88542753
CID 88542753
CID 89047669
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CID 89047786
CID 89047786

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 118880239) is 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)c1c(F)c(F)c(OCc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is QYGQORRWSKUDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F8O4S/c1-3-5(2)7-10(20)12(22)16(13(23)11(7)21)29-4-6-8(18)14(24)17(30(26,27)28)15(25)9(6)19/h5H,3-4H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 464.33 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 118880239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).