5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene

C16H17BrO2S — CID 114939698

IUPAC5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene
SMILESCC(C(Br)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O
InChIInChI=1S/C16H17BrO2S/c1-10(20(2,18)19)16(17)14-9-8-12-7-6-11-4-3-5-13(14)15(11)12/h3-5,8-10,16H,6-7H2,1-2H3
InChIKeyPQIXRGCJMZEAOA-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.81
Rot. Bonds3

About 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene

5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene (PubChem CID 114939698) has the molecular formula C16H17BrO2S and a molecular weight of 353.28 g/mol. Its IUPAC name is 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene
PubChem CID114939698
Molecular FormulaC16H17BrO2S
Molecular Weight353.28 g/mol
Exact Mass352.01
IUPAC Name5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene
SMILESCC(C(Br)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O
InChIInChI=1S/C16H17BrO2S/c1-10(20(2,18)19)16(17)14-9-8-12-7-6-11-4-3-5-13(14)15(11)12/h3-5,8-10,16H,6-7H2,1-2H3
InChIKeyPQIXRGCJMZEAOA-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene?
The IUPAC name of 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene (CID 114939698) is 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene.
What is the SMILES notation for 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene?
The canonical SMILES for 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene is CC(C(Br)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O.
What is the InChIKey of 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene?
The InChIKey is PQIXRGCJMZEAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2S/c1-10(20(2,18)19)16(17)14-9-8-12-7-6-11-4-3-5-13(14)15(11)12/h3-5,8-10,16H,6-7H2,1-2H3.
What are the key properties of 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene?
5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene has a molecular weight of 353.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene is sourced from PubChem (CID 114939698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).