4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid

C21H19NO6S — CID 1094893

IUPAC4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid
SMILESCC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc23)C1
InChIInChI=1S/C21H19NO6S/c1-21(2)10-16(23)19-15-9-13(5-8-17(15)28-18(19)11-21)22-29(26,27)14-6-3-12(4-7-14)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,24,25)
InChIKeyZYIUCJMYPGWUHD-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.09
Rot. Bonds4

About 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid

4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid (PubChem CID 1094893) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid
PubChem CID1094893
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid
SMILESCC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc23)C1
InChIInChI=1S/C21H19NO6S/c1-21(2)10-16(23)19-15-9-13(5-8-17(15)28-18(19)11-21)22-29(26,27)14-6-3-12(4-7-14)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,24,25)
InChIKeyZYIUCJMYPGWUHD-UHFFFAOYSA-N
XLogP4.09
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid (CID 1094893) is 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid is CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc23)C1.
What is the InChIKey of 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid?
The InChIKey is ZYIUCJMYPGWUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-21(2)10-16(23)19-15-9-13(5-8-17(15)28-18(19)11-21)22-29(26,27)14-6-3-12(4-7-14)20(24)25/h3-9,22H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid?
4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid has a molecular weight of 413.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-9-oxo-6,8-dihydrodibenzofuran-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1094893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).