2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate

C22H33F4O4S- — CID 58030912

IUPAC2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C22H34F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-21-17(23)19(25)22(31(27,28)29)20(26)18(21)24/h2-16H2,1H3,(H,27,28,29)/p-1
InChIKeyYNZBPUVQKAGAIM-UHFFFAOYSA-M
MW469.56 g/mol
LogP7.01
Rot. Bonds17

About 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate

2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate (PubChem CID 58030912) has the molecular formula C22H33F4O4S- and a molecular weight of 469.56 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate
PubChem CID58030912
Molecular FormulaC22H33F4O4S-
Molecular Weight469.56 g/mol
Exact Mass469.20
IUPAC Name2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate
SMILESCCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C22H34F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-21-17(23)19(25)22(31(27,28)29)20(26)18(21)24/h2-16H2,1H3,(H,27,28,29)/p-1
InChIKeyYNZBPUVQKAGAIM-UHFFFAOYSA-M
XLogP7.01
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate (CID 58030912) is 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate is CCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate?
The InChIKey is YNZBPUVQKAGAIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-21-17(23)19(25)22(31(27,28)29)20(26)18(21)24/h2-16H2,1H3,(H,27,28,29)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate has a molecular weight of 469.56 g/mol, XLogP of 7.01, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonate is sourced from PubChem (CID 58030912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).