1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one

C18H19BrO3S — CID 71398683

IUPAC1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one
SMILESO=C(CS(=O)(=O)c1ccccc1)C(CCCBr)c1ccccc1
InChIInChI=1S/C18H19BrO3S/c19-13-7-12-17(15-8-3-1-4-9-15)18(20)14-23(21,22)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2
InChIKeyRODBMZBJEGMUHZ-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.99
Rot. Bonds8

About 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one

1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one (PubChem CID 71398683) has the molecular formula C18H19BrO3S and a molecular weight of 395.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one
PubChem CID71398683
Molecular FormulaC18H19BrO3S
Molecular Weight395.32 g/mol
Exact Mass394.02
IUPAC Name1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one
SMILESO=C(CS(=O)(=O)c1ccccc1)C(CCCBr)c1ccccc1
InChIInChI=1S/C18H19BrO3S/c19-13-7-12-17(15-8-3-1-4-9-15)18(20)14-23(21,22)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2
InChIKeyRODBMZBJEGMUHZ-UHFFFAOYSA-N
XLogP3.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 555621
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
5-hydroxy-2-phenylpentanoic acid
CID 79006638
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2-(benzenesulfonyl)-1-phenylethanone;fluoroform
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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one (CID 71398683) is 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one is O=C(CS(=O)(=O)c1ccccc1)C(CCCBr)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one?
The InChIKey is RODBMZBJEGMUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3S/c19-13-7-12-17(15-8-3-1-4-9-15)18(20)14-23(21,22)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2.
What are the key properties of 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one?
1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one has a molecular weight of 395.32 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one is sourced from PubChem (CID 71398683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).