(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate

C18H12ClFO3S — CID 39977505

IUPAC(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H12ClFO3S/c19-16-12-14(20)10-11-18(16)24(21,22)23-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-12H
InChIKeyHZKZNNRAFFQNRG-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.91
Rot. Bonds4

About (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate

(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate (PubChem CID 39977505) has the molecular formula C18H12ClFO3S and a molecular weight of 362.81 g/mol. Its IUPAC name is (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate
PubChem CID39977505
Molecular FormulaC18H12ClFO3S
Molecular Weight362.81 g/mol
Exact Mass362.02
IUPAC Name(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1)c1ccc(F)cc1Cl
InChIInChI=1S/C18H12ClFO3S/c19-16-12-14(20)10-11-18(16)24(21,22)23-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-12H
InChIKeyHZKZNNRAFFQNRG-UHFFFAOYSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate?
The IUPAC name of (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate (CID 39977505) is (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate.
What is the SMILES notation for (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate?
The canonical SMILES for (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate is O=S(=O)(Oc1ccccc1-c1ccccc1)c1ccc(F)cc1Cl.
What is the InChIKey of (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate?
The InChIKey is HZKZNNRAFFQNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFO3S/c19-16-12-14(20)10-11-18(16)24(21,22)23-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-12H.
What are the key properties of (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate?
(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate has a molecular weight of 362.81 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate is sourced from PubChem (CID 39977505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).