(2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate

C13H7F5O4S — CID 2783103

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H7F5O4S/c1-21-6-2-4-7(5-3-6)23(19,20)22-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
InChIKeyBBTCYIYILYPZCB-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.16
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate (PubChem CID 2783103) has the molecular formula C13H7F5O4S and a molecular weight of 354.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate
PubChem CID2783103
Molecular FormulaC13H7F5O4S
Molecular Weight354.25 g/mol
Exact Mass354.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H7F5O4S/c1-21-6-2-4-7(5-3-6)23(19,20)22-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
InChIKeyBBTCYIYILYPZCB-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.16
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate (CID 2783103) is (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate?
The InChIKey is BBTCYIYILYPZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5O4S/c1-21-6-2-4-7(5-3-6)23(19,20)22-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate has a molecular weight of 354.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-methoxybenzenesulfonate is sourced from PubChem (CID 2783103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).