(3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate

C19H15FO4S — CID 2767822

IUPAC(3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C19H15FO4S/c1-23-15-7-10-17(11-8-15)25(21,22)24-16-9-12-18(19(20)13-16)14-5-3-2-4-6-14/h2-13H,1H3
InChIKeyRITBUIIBHQPTHI-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.27
Rot. Bonds5

About (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate

(3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate (PubChem CID 2767822) has the molecular formula C19H15FO4S and a molecular weight of 358.39 g/mol. Its IUPAC name is (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate
PubChem CID2767822
Molecular FormulaC19H15FO4S
Molecular Weight358.39 g/mol
Exact Mass358.07
IUPAC Name(3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)c(F)c2)cc1
InChIInChI=1S/C19H15FO4S/c1-23-15-7-10-17(11-8-15)25(21,22)24-16-9-12-18(19(20)13-16)14-5-3-2-4-6-14/h2-13H,1H3
InChIKeyRITBUIIBHQPTHI-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate?
The IUPAC name of (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate (CID 2767822) is (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate.
What is the SMILES notation for (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate?
The canonical SMILES for (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(-c3ccccc3)c(F)c2)cc1.
What is the InChIKey of (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate?
The InChIKey is RITBUIIBHQPTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO4S/c1-23-15-7-10-17(11-8-15)25(21,22)24-16-9-12-18(19(20)13-16)14-5-3-2-4-6-14/h2-13H,1H3.
What are the key properties of (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate?
(3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate has a molecular weight of 358.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-phenylphenyl) 4-methoxybenzenesulfonate is sourced from PubChem (CID 2767822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).