2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid

C22H34F4O4S — CID 89153463

IUPAC2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid
SMILESCCCCCCC(C)C(COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(C)CCCC
InChIInChI=1S/C22H34F4O4S/c1-5-7-9-10-12-15(4)16(14(3)11-8-6-2)13-30-21-17(23)19(25)22(31(27,28)29)20(26)18(21)24/h14-16H,5-13H2,1-4H3,(H,27,28,29)
InChIKeyYQWUPDCZJOAKKM-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.92
Rot. Bonds14

About 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid

2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid (PubChem CID 89153463) has the molecular formula C22H34F4O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid
PubChem CID89153463
Molecular FormulaC22H34F4O4S
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid
SMILESCCCCCCC(C)C(COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(C)CCCC
InChIInChI=1S/C22H34F4O4S/c1-5-7-9-10-12-15(4)16(14(3)11-8-6-2)13-30-21-17(23)19(25)22(31(27,28)29)20(26)18(21)24/h14-16H,5-13H2,1-4H3,(H,27,28,29)
InChIKeyYQWUPDCZJOAKKM-UHFFFAOYSA-N
XLogP6.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.92
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

2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
2,3,5,6-tetrafluoro-4-hexylsulfanylbenzenesulfonic acid
CID 58079077
4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 144780773
sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307
3-methyloctadecane-2-sulfonic acid
CID 90874440
3-methyltridecan-2-yl hydrogen sulfate
CID 134207540
1-[2-(dimethoxymethoxy)decoxy]-2,3,4,5,6-pentafluorobenzene
CID 150402814
1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
CID 150070141
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
11-butyl-8,10,12-trimethyl-9-pentyltricosane
CID 123560008
pentacosan-13-amine;sulfuric acid
CID 135341364
azane;4-methylhexadecane;sulfuric acid
CID 174730502

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid (CID 89153463) is 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid is CCCCCCC(C)C(COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C(C)CCCC.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid?
The InChIKey is YQWUPDCZJOAKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F4O4S/c1-5-7-9-10-12-15(4)16(14(3)11-8-6-2)13-30-21-17(23)19(25)22(31(27,28)29)20(26)18(21)24/h14-16H,5-13H2,1-4H3,(H,27,28,29).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid has a molecular weight of 470.57 g/mol, XLogP of 6.92, 14 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-(2-hexan-2-yl-3-methylnonoxy)benzenesulfonic acid is sourced from PubChem (CID 89153463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).