4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate

C18H17F4O7S2- — CID 58364054

IUPAC4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C18H18F4O7S2/c1-3-10(2)11-4-6-12(7-5-11)29-30(23,24)9-8-28-17-13(19)15(21)18(31(25,26)27)16(22)14(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,25,26,27)/p-1
InChIKeyHHMFZKCHASQJSF-UHFFFAOYSA-M
MW485.45 g/mol
LogP3.45
Rot. Bonds9

About 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate

4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 58364054) has the molecular formula C18H17F4O7S2- and a molecular weight of 485.45 g/mol. Its IUPAC name is 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID58364054
Molecular FormulaC18H17F4O7S2-
Molecular Weight485.45 g/mol
Exact Mass485.04
IUPAC Name4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCC(C)c1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C18H18F4O7S2/c1-3-10(2)11-4-6-12(7-5-11)29-30(23,24)9-8-28-17-13(19)15(21)18(31(25,26)27)16(22)14(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,25,26,27)/p-1
InChIKeyHHMFZKCHASQJSF-UHFFFAOYSA-M
XLogP3.45
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
1-(7-Methylsulfonylheptyl)-4-phenylmethoxybenzene
CID 118855559
ethyl (E)-2-[4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]phenyl]ethenesulfonate
CID 137632455
disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate
CID 155537176
disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate
CID 155560293
[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
CID 15078085
7-(4-Benzyloxy-phenyl)-heptanesulfonyl chloride
CID 25017079
4-{[4-(Propan-2-yl)phenyl]methoxy}benzene-1-sulfonyl chloride
CID 43123791
4-(Benzyloxy)-3-(propan-2-yl)benzene-1-sulfonyl chloride
CID 43247067

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 58364054) is 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate is CCC(C)c1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is HHMFZKCHASQJSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18F4O7S2/c1-3-10(2)11-4-6-12(7-5-11)29-30(23,24)9-8-28-17-13(19)15(21)18(31(25,26)27)16(22)14(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,25,26,27)/p-1.
What are the key properties of 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 485.45 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 58364054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).