(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate

C17H15BrO4S — CID 24580990

IUPAC(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Br)cc2)c2c1C(C)CC2=O
InChIInChI=1S/C17H15BrO4S/c1-10-3-8-15(17-14(19)9-11(2)16(10)17)22-23(20,21)13-6-4-12(18)5-7-13/h3-8,11H,9H2,1-2H3
InChIKeyAXYJKWWEGGMAPH-UHFFFAOYSA-N
MW395.27 g/mol
LogP4.22
Rot. Bonds3

About (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate

(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate (PubChem CID 24580990) has the molecular formula C17H15BrO4S and a molecular weight of 395.27 g/mol. Its IUPAC name is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate.

Molecular Properties

Compound Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate
PubChem CID24580990
Molecular FormulaC17H15BrO4S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Name(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Br)cc2)c2c1C(C)CC2=O
InChIInChI=1S/C17H15BrO4S/c1-10-3-8-15(17-14(19)9-11(2)16(10)17)22-23(20,21)13-6-4-12(18)5-7-13/h3-8,11H,9H2,1-2H3
InChIKeyAXYJKWWEGGMAPH-UHFFFAOYSA-N
XLogP4.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.22
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 (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate?
The IUPAC name of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate (CID 24580990) is (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate.
What is the SMILES notation for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate?
The canonical SMILES for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc(Br)cc2)c2c1C(C)CC2=O.
What is the InChIKey of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate?
The InChIKey is AXYJKWWEGGMAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4S/c1-10-3-8-15(17-14(19)9-11(2)16(10)17)22-23(20,21)13-6-4-12(18)5-7-13/h3-8,11H,9H2,1-2H3.
What are the key properties of (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate?
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate has a molecular weight of 395.27 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate is sourced from PubChem (CID 24580990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).