2-(4-bromophenyl)sulfonylpentan-3-one

C11H13BrO3S — CID 64866533

IUPAC2-(4-bromophenyl)sulfonylpentan-3-one
SMILESCCC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3S/c1-3-11(13)8(2)16(14,15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3
InChIKeyMICWCHXEMNBFIH-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-bromophenyl)sulfonylpentan-3-one

2-(4-bromophenyl)sulfonylpentan-3-one (PubChem CID 64866533) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonylpentan-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonylpentan-3-one
PubChem CID64866533
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name2-(4-bromophenyl)sulfonylpentan-3-one
SMILESCCC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3S/c1-3-11(13)8(2)16(14,15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3
InChIKeyMICWCHXEMNBFIH-UHFFFAOYSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-bromo-N-(3-methyl-2-oxobutyl)benzenesulfonamide
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(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240
2-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methoxy]propanamide
CID 22943507
2-(4-aminophenyl)sulfonyl-N-ethylpropanamide
CID 61366686
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
3-amino-3-(4-bromophenyl)sulfonylpropanoic acid
CID 117037426
N-(4-bromophenyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838362
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
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CID 64636147

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonylpentan-3-one?
The IUPAC name of 2-(4-bromophenyl)sulfonylpentan-3-one (CID 64866533) is 2-(4-bromophenyl)sulfonylpentan-3-one.
What is the SMILES notation for 2-(4-bromophenyl)sulfonylpentan-3-one?
The canonical SMILES for 2-(4-bromophenyl)sulfonylpentan-3-one is CCC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonylpentan-3-one?
The InChIKey is MICWCHXEMNBFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-3-11(13)8(2)16(14,15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfonylpentan-3-one?
2-(4-bromophenyl)sulfonylpentan-3-one has a molecular weight of 305.19 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonylpentan-3-one is sourced from PubChem (CID 64866533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).