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

C16H11F4O7S2- — CID 58364021

IUPAC4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C16H12F4O7S2/c1-2-9-3-5-10(6-4-9)27-28(21,22)8-7-26-15-11(17)13(19)16(29(23,24)25)14(20)12(15)18/h2-6H,1,7-8H2,(H,23,24,25)/p-1
InChIKeyASZVLJKISSYRJW-UHFFFAOYSA-M
MW455.38 g/mol
LogP2.58
Rot. Bonds8

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

4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 58364021) has the molecular formula C16H11F4O7S2- and a molecular weight of 455.38 g/mol. Its IUPAC name is 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID58364021
Molecular FormulaC16H11F4O7S2-
Molecular Weight455.38 g/mol
Exact Mass454.99
IUPAC Name4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C16H12F4O7S2/c1-2-9-3-5-10(6-4-9)27-28(21,22)8-7-26-15-11(17)13(19)16(29(23,24)25)14(20)12(15)18/h2-6H,1,7-8H2,(H,23,24,25)/p-1
InChIKeyASZVLJKISSYRJW-UHFFFAOYSA-M
XLogP2.58
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.58
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

4-[(2,3,4,5,6-Pentafluorophenyl)methoxy]benzenesulfonamide
CID 118729473
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
4-[(4-Fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
4-(4-Phenylmethoxyphenoxy)butane-1-sulfonyl fluoride
CID 71452048
1-Methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
CID 164614309
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methoxybenzene
CID 9948470
4-Trifluoromethylthiobenzyl 4-trifluoromethylsulfonylphenyl ether
CID 18185327
Benzene, 1-methyl-4-(4-(methylsulfonyl)phenoxy)-
CID 514880
2-(4-phenoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9799171

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 58364021) is 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate is C=Cc1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is ASZVLJKISSYRJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F4O7S2/c1-2-9-3-5-10(6-4-9)27-28(21,22)8-7-26-15-11(17)13(19)16(29(23,24)25)14(20)12(15)18/h2-6H,1,7-8H2,(H,23,24,25)/p-1.
What are the key properties of 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 455.38 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethenylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 58364021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).