dibenzofuran-3-yl 4-bromobenzenesulfonate

C18H11BrO4S — CID 7731222

IUPACdibenzofuran-3-yl 4-bromobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)oc1ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrO4S/c19-12-5-8-14(9-6-12)24(20,21)23-13-7-10-16-15-3-1-2-4-17(15)22-18(16)11-13/h1-11H
InChIKeyRTTFXQPSABDBMO-UHFFFAOYSA-N
MW403.25 g/mol
LogP5.12
Rot. Bonds3

About dibenzofuran-3-yl 4-bromobenzenesulfonate

dibenzofuran-3-yl 4-bromobenzenesulfonate (PubChem CID 7731222) has the molecular formula C18H11BrO4S and a molecular weight of 403.25 g/mol. Its IUPAC name is dibenzofuran-3-yl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namedibenzofuran-3-yl 4-bromobenzenesulfonate
PubChem CID7731222
Molecular FormulaC18H11BrO4S
Molecular Weight403.25 g/mol
Exact Mass401.96
IUPAC Namedibenzofuran-3-yl 4-bromobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)oc1ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H11BrO4S/c19-12-5-8-14(9-6-12)24(20,21)23-13-7-10-16-15-3-1-2-4-17(15)22-18(16)11-13/h1-11H
InChIKeyRTTFXQPSABDBMO-UHFFFAOYSA-N
XLogP5.12
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.25
LogP ≤ 55.12
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 dibenzofuran-3-yl 4-bromobenzenesulfonate?
The IUPAC name of dibenzofuran-3-yl 4-bromobenzenesulfonate (CID 7731222) is dibenzofuran-3-yl 4-bromobenzenesulfonate.
What is the SMILES notation for dibenzofuran-3-yl 4-bromobenzenesulfonate?
The canonical SMILES for dibenzofuran-3-yl 4-bromobenzenesulfonate is O=S(=O)(Oc1ccc2c(c1)oc1ccccc12)c1ccc(Br)cc1.
What is the InChIKey of dibenzofuran-3-yl 4-bromobenzenesulfonate?
The InChIKey is RTTFXQPSABDBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO4S/c19-12-5-8-14(9-6-12)24(20,21)23-13-7-10-16-15-3-1-2-4-17(15)22-18(16)11-13/h1-11H.
What are the key properties of dibenzofuran-3-yl 4-bromobenzenesulfonate?
dibenzofuran-3-yl 4-bromobenzenesulfonate has a molecular weight of 403.25 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-3-yl 4-bromobenzenesulfonate is sourced from PubChem (CID 7731222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).