2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid

C22H34F4O4S — CID 58030913

IUPAC2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
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)
InChIKeyYNZBPUVQKAGAIM-UHFFFAOYSA-N
MW470.57 g/mol
LogP7.35
Rot. Bonds17

About 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid (PubChem CID 58030913) has the molecular formula C22H34F4O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
PubChem CID58030913
Molecular FormulaC22H34F4O4S
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
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)
InChIKeyYNZBPUVQKAGAIM-UHFFFAOYSA-N
XLogP7.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 144780773
2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid
CID 89153463
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
CID 102045487
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
CID 4082127
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid (CID 58030913) is 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid is CCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid?
The InChIKey is YNZBPUVQKAGAIM-UHFFFAOYSA-N. 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).
What are the key properties of 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid has a molecular weight of 470.57 g/mol, XLogP of 7.35, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid is sourced from PubChem (CID 58030913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).