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

C23H19F4O5S- — CID 123780013

IUPAC4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(COc2ccc(Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cc2)cc1
InChIInChI=1S/C23H20F4O5S/c1-3-13(2)15-6-4-14(5-7-15)12-31-16-8-10-17(11-9-16)32-22-18(24)20(26)23(33(28,29)30)21(27)19(22)25/h4-11,13H,3,12H2,1-2H3,(H,28,29,30)/p-1
InChIKeySJASRCQFFJLEIP-UHFFFAOYSA-M
MW483.46 g/mol
LogP6.03
Rot. Bonds8

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

4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 123780013) has the molecular formula C23H19F4O5S- and a molecular weight of 483.46 g/mol. Its IUPAC name is 4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID123780013
Molecular FormulaC23H19F4O5S-
Molecular Weight483.46 g/mol
Exact Mass483.09
IUPAC Name4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(COc2ccc(Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cc2)cc1
InChIInChI=1S/C23H20F4O5S/c1-3-13(2)15-6-4-14(5-7-15)12-31-16-8-10-17(11-9-16)32-22-18(24)20(26)23(33(28,29)30)21(27)19(22)25/h4-11,13H,3,12H2,1-2H3,(H,28,29,30)/p-1
InChIKeySJASRCQFFJLEIP-UHFFFAOYSA-M
XLogP6.03
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 123780013) is 4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)c1ccc(COc2ccc(Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cc2)cc1.
What is the InChIKey of 4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is SJASRCQFFJLEIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20F4O5S/c1-3-13(2)15-6-4-14(5-7-15)12-31-16-8-10-17(11-9-16)32-22-18(24)20(26)23(33(28,29)30)21(27)19(22)25/h4-11,13H,3,12H2,1-2H3,(H,28,29,30)/p-1.
What are the key properties of 4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 483.46 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 123780013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).