(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate

C13H10F2O5S2 — CID 59087607

IUPAC(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
SMILESO=S(=O)(COS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C13H10F2O5S2/c14-10-1-5-12(6-2-10)21(16,17)9-20-22(18,19)13-7-3-11(15)4-8-13/h1-8H,9H2
InChIKeyBFHCKIBJERLVDQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.10
Rot. Bonds5

About (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate

(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate (PubChem CID 59087607) has the molecular formula C13H10F2O5S2 and a molecular weight of 348.35 g/mol. Its IUPAC name is (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
PubChem CID59087607
Molecular FormulaC13H10F2O5S2
Molecular Weight348.35 g/mol
Exact Mass347.99
IUPAC Name(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
SMILESO=S(=O)(COS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C13H10F2O5S2/c14-10-1-5-12(6-2-10)21(16,17)9-20-22(18,19)13-7-3-11(15)4-8-13/h1-8H,9H2
InChIKeyBFHCKIBJERLVDQ-UHFFFAOYSA-N
XLogP2.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate?
The IUPAC name of (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate (CID 59087607) is (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate.
What is the SMILES notation for (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate?
The canonical SMILES for (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate is O=S(=O)(COS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate?
The InChIKey is BFHCKIBJERLVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O5S2/c14-10-1-5-12(6-2-10)21(16,17)9-20-22(18,19)13-7-3-11(15)4-8-13/h1-8H,9H2.
What are the key properties of (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate?
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate has a molecular weight of 348.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate is sourced from PubChem (CID 59087607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).