(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate

C17H15BrO4S — CID 26949364

IUPAC(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H15BrO4S/c1-11(19)16-10-14(18)6-8-17(16)22-23(20,21)15-7-5-12-3-2-4-13(12)9-15/h5-10H,2-4H2,1H3
InChIKeySSCZSRHGJYXSBG-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.91
Rot. Bonds4

About (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate

(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate (PubChem CID 26949364) has the molecular formula C17H15BrO4S and a molecular weight of 395.27 g/mol. Its IUPAC name is (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate.

Molecular Properties

Compound Name(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
PubChem CID26949364
Molecular FormulaC17H15BrO4S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Name(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate
SMILESCC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H15BrO4S/c1-11(19)16-10-14(18)6-8-17(16)22-23(20,21)15-7-5-12-3-2-4-13(12)9-15/h5-10H,2-4H2,1H3
InChIKeySSCZSRHGJYXSBG-UHFFFAOYSA-N
XLogP3.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.91
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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Related Compounds

(2-acetyl-4-bromophenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26949328
(2-acetyl-4-bromophenyl) 4-(trifluoromethyl)benzenesulfonate
CID 26949362
(2-acetyl-4-bromophenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538384
(2-ethoxyphenyl) 2,3-dihydro-1H-indene-5-sulfonate
CID 26948950
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
dipotassium;1-(5-bromo-2-cyclopentyloxyphenyl)ethanone;carbonate
CID 160914962
1-[5-fluoro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phenyl]ethanone
CID 63531904
2,5-dibromo-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 114369877
N-(5-bromo-2-chlorophenyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 62908088
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)benzoate
CID 4793271

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate?
The IUPAC name of (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate (CID 26949364) is (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate.
What is the SMILES notation for (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate?
The canonical SMILES for (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate is CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate?
The InChIKey is SSCZSRHGJYXSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4S/c1-11(19)16-10-14(18)6-8-17(16)22-23(20,21)15-7-5-12-3-2-4-13(12)9-15/h5-10H,2-4H2,1H3.
What are the key properties of (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate?
(2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate has a molecular weight of 395.27 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-bromophenyl) 2,3-dihydro-1H-indene-5-sulfonate is sourced from PubChem (CID 26949364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).