8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid

C20H25NO6S2 — CID 21156686

IUPAC8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid
SMILESCC(C)(C)N(C(C)(C)C)S(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)O)cc3c2c1
InChIInChI=1S/C20H25NO6S2/c1-19(2,3)21(20(4,5)6)28(22,23)13-7-9-17-15(11-13)16-12-14(29(24,25)26)8-10-18(16)27-17/h7-12H,1-6H3,(H,24,25,26)
InChIKeyBBQXVTJLLIXXIM-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.42
Rot. Bonds3

About 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid

8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid (PubChem CID 21156686) has the molecular formula C20H25NO6S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid.

Molecular Properties

Compound Name8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid
PubChem CID21156686
Molecular FormulaC20H25NO6S2
Molecular Weight439.56 g/mol
Exact Mass439.11
IUPAC Name8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid
SMILESCC(C)(C)N(C(C)(C)C)S(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)O)cc3c2c1
InChIInChI=1S/C20H25NO6S2/c1-19(2,3)21(20(4,5)6)28(22,23)13-7-9-17-15(11-13)16-12-14(29(24,25)26)8-10-18(16)27-17/h7-12H,1-6H3,(H,24,25,26)
InChIKeyBBQXVTJLLIXXIM-UHFFFAOYSA-N
XLogP4.42
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid?
The IUPAC name of 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid (CID 21156686) is 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid.
What is the SMILES notation for 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid?
The canonical SMILES for 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid is CC(C)(C)N(C(C)(C)C)S(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)O)cc3c2c1.
What is the InChIKey of 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid?
The InChIKey is BBQXVTJLLIXXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S2/c1-19(2,3)21(20(4,5)6)28(22,23)13-7-9-17-15(11-13)16-12-14(29(24,25)26)8-10-18(16)27-17/h7-12H,1-6H3,(H,24,25,26).
What are the key properties of 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid?
8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid has a molecular weight of 439.56 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ditert-butylsulfamoyl)dibenzofuran-2-sulfonic acid is sourced from PubChem (CID 21156686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).