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

C18H9F5O3S — CID 75175950

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H9F5O3S/c19-13-14(20)16(22)18(17(23)15(13)21)26-27(24,25)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyCHFIMSUQBQLBQX-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.82
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate (PubChem CID 75175950) has the molecular formula C18H9F5O3S and a molecular weight of 400.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate
PubChem CID75175950
Molecular FormulaC18H9F5O3S
Molecular Weight400.32 g/mol
Exact Mass400.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H9F5O3S/c19-13-14(20)16(22)18(17(23)15(13)21)26-27(24,25)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeyCHFIMSUQBQLBQX-UHFFFAOYSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylbenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate (CID 75175950) is (2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate?
The InChIKey is CHFIMSUQBQLBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F5O3S/c19-13-14(20)16(22)18(17(23)15(13)21)26-27(24,25)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate has a molecular weight of 400.32 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-phenylbenzenesulfonate is sourced from PubChem (CID 75175950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).