2-(4-methylphenyl)sulfonylacetyl bromide

C9H9BrO3S — CID 71420756

IUPAC2-(4-methylphenyl)sulfonylacetyl bromide
SMILESCc1ccc(S(=O)(=O)CC(=O)Br)cc1
InChIInChI=1S/C9H9BrO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3
InChIKeyRDTPUCCSZZPALM-UHFFFAOYSA-N
MW277.14 g/mol
LogP1.69
Rot. Bonds3

About 2-(4-methylphenyl)sulfonylacetyl bromide

2-(4-methylphenyl)sulfonylacetyl bromide (PubChem CID 71420756) has the molecular formula C9H9BrO3S and a molecular weight of 277.14 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylacetyl bromide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylacetyl bromide
PubChem CID71420756
Molecular FormulaC9H9BrO3S
Molecular Weight277.14 g/mol
Exact Mass275.95
IUPAC Name2-(4-methylphenyl)sulfonylacetyl bromide
SMILESCc1ccc(S(=O)(=O)CC(=O)Br)cc1
InChIInChI=1S/C9H9BrO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3
InChIKeyRDTPUCCSZZPALM-UHFFFAOYSA-N
XLogP1.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
1-(4-methylphenyl)sulfonylpropan-2-ylidenehydrazine
CID 71437493
1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-2-one
CID 167548064
2-(4-methylphenyl)sulfonyl-N-propylacetamide
CID 3481576
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
N-(2-aminoethyl)-2-(4-methylphenyl)sulfonylacetamide
CID 64697569
2-(4-methylphenyl)sulfonyl-N,N-dipropylacetamide
CID 17309433
N'-hydroxy-2-(4-methylphenyl)sulfonylethanimidamide
CID 2794668
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
2-(4-methylphenyl)sulfonyl-1-piperidin-1-ylethanone
CID 56731899
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974035
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylacetyl bromide?
The IUPAC name of 2-(4-methylphenyl)sulfonylacetyl bromide (CID 71420756) is 2-(4-methylphenyl)sulfonylacetyl bromide.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylacetyl bromide?
The canonical SMILES for 2-(4-methylphenyl)sulfonylacetyl bromide is Cc1ccc(S(=O)(=O)CC(=O)Br)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylacetyl bromide?
The InChIKey is RDTPUCCSZZPALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonylacetyl bromide?
2-(4-methylphenyl)sulfonylacetyl bromide has a molecular weight of 277.14 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylacetyl bromide is sourced from PubChem (CID 71420756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).