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

C19H11F5O4S — CID 59007064

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H11F5O4S/c20-14-15(21)17(23)19(18(24)16(14)22)28-29(25,26)13-8-6-12(7-9-13)27-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeySQWLLNPFFHYXPQ-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.73
Rot. Bonds6

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

(2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate (PubChem CID 59007064) has the molecular formula C19H11F5O4S and a molecular weight of 430.35 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate
PubChem CID59007064
Molecular FormulaC19H11F5O4S
Molecular Weight430.35 g/mol
Exact Mass430.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H11F5O4S/c20-14-15(21)17(23)19(18(24)16(14)22)28-29(25,26)13-8-6-12(7-9-13)27-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeySQWLLNPFFHYXPQ-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.73
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-phenylmethoxybenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate (CID 59007064) is (2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate?
The InChIKey is SQWLLNPFFHYXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5O4S/c20-14-15(21)17(23)19(18(24)16(14)22)28-29(25,26)13-8-6-12(7-9-13)27-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-phenylmethoxybenzenesulfonate has a molecular weight of 430.35 g/mol, XLogP of 4.73, 6 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-phenylmethoxybenzenesulfonate is sourced from PubChem (CID 59007064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).