naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate

C23H15FO5S — CID 4646400

IUPACnaphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1ccccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H15FO5S/c24-18-10-13-20(14-11-18)30(26,27)29-22-8-4-3-7-21(22)23(25)28-19-12-9-16-5-1-2-6-17(16)15-19/h1-15H
InChIKeyKIBRDPOMRCGQSB-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.97
Rot. Bonds5

About naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate

naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate (PubChem CID 4646400) has the molecular formula C23H15FO5S and a molecular weight of 422.43 g/mol. Its IUPAC name is naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate
PubChem CID4646400
Molecular FormulaC23H15FO5S
Molecular Weight422.43 g/mol
Exact Mass422.06
IUPAC Namenaphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1ccccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H15FO5S/c24-18-10-13-20(14-11-18)30(26,27)29-22-8-4-3-7-21(22)23(25)28-19-12-9-16-5-1-2-6-17(16)15-19/h1-15H
InChIKeyKIBRDPOMRCGQSB-UHFFFAOYSA-N
XLogP4.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate?
The IUPAC name of naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate (CID 4646400) is naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate.
What is the SMILES notation for naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate?
The canonical SMILES for naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate is O=C(Oc1ccc2ccccc2c1)c1ccccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate?
The InChIKey is KIBRDPOMRCGQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FO5S/c24-18-10-13-20(14-11-18)30(26,27)29-22-8-4-3-7-21(22)23(25)28-19-12-9-16-5-1-2-6-17(16)15-19/h1-15H.
What are the key properties of naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate?
naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate has a molecular weight of 422.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-(4-fluorophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 4646400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).