4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate

C13H6F5O4S- — CID 57363236

IUPAC4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate
SMILESCOc1ccc(S(=O)(=O)[O-])c(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H7F5O4S/c1-22-5-2-3-7(23(19,20)21)6(4-5)8-9(14)11(16)13(18)12(17)10(8)15/h2-4H,1H3,(H,19,20,21)/p-1
InChIKeyJFZNBCOGUPGPQX-UHFFFAOYSA-M
MW353.24 g/mol
LogP2.96
Rot. Bonds3

About 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate

4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate (PubChem CID 57363236) has the molecular formula C13H6F5O4S- and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate.

Molecular Properties

Compound Name4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate
PubChem CID57363236
Molecular FormulaC13H6F5O4S-
Molecular Weight353.24 g/mol
Exact Mass352.99
IUPAC Name4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate
SMILESCOc1ccc(S(=O)(=O)[O-])c(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H7F5O4S/c1-22-5-2-3-7(23(19,20)21)6(4-5)8-9(14)11(16)13(18)12(17)10(8)15/h2-4H,1H3,(H,19,20,21)/p-1
InChIKeyJFZNBCOGUPGPQX-UHFFFAOYSA-M
XLogP2.96
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
1,2,3,4,5-pentafluoro-6-[5-methoxy-2-(trifluoromethoxy)phenyl]benzene
CID 134630267
azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate
CID 19913953
(3-methoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23132917
2-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836011
1-fluoro-4-methoxy-2-methylsulfonylbenzene
CID 69311916
dipotassium;6-methoxynaphthalene-1,3-disulfonate
CID 167387667
sodium 5-methoxy-2-phenylmethoxybenzenesulfonate
CID 112758476
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(4-methoxyphenyl)phenyl]benzene
CID 102219520
2-(2,4-dimethoxyphenyl)sulfonylpropan-2-ol
CID 117037282
2-[(3E)-3-aminoazaniumylidene-6-methoxyxanthen-9-yl]benzenesulfonate
CID 59576177

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate?
The IUPAC name of 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate (CID 57363236) is 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate.
What is the SMILES notation for 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate?
The canonical SMILES for 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate is COc1ccc(S(=O)(=O)[O-])c(-c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate?
The InChIKey is JFZNBCOGUPGPQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H7F5O4S/c1-22-5-2-3-7(23(19,20)21)6(4-5)8-9(14)11(16)13(18)12(17)10(8)15/h2-4H,1H3,(H,19,20,21)/p-1.
What are the key properties of 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate?
4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate has a molecular weight of 353.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonate is sourced from PubChem (CID 57363236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).