(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate

C11H13BrO4S — CID 87356365

IUPAC(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
SMILESCc1ccc(S(=O)(=O)OC(=O)C(C)(C)Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-8-4-6-9(7-5-8)17(14,15)16-10(13)11(2,3)12/h4-7H,1-3H3
InChIKeyDSLGKWHUGBTTJP-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.40
Rot. Bonds3

About (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate

(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate (PubChem CID 87356365) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
PubChem CID87356365
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Name(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
SMILESCc1ccc(S(=O)(=O)OC(=O)C(C)(C)Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-8-4-6-9(7-5-8)17(14,15)16-10(13)11(2,3)12/h4-7H,1-3H3
InChIKeyDSLGKWHUGBTTJP-UHFFFAOYSA-N
XLogP2.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101036897
(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
CID 87239916
[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate
CID 175056612
1-trimethylsilylethenyl 4-methylbenzenesulfonate
CID 135085885
(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate
CID 87914753
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
CID 87460648

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate?
The IUPAC name of (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate (CID 87356365) is (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate?
The canonical SMILES for (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate is Cc1ccc(S(=O)(=O)OC(=O)C(C)(C)Br)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate?
The InChIKey is DSLGKWHUGBTTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-8-4-6-9(7-5-8)17(14,15)16-10(13)11(2,3)12/h4-7H,1-3H3.
What are the key properties of (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate?
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate has a molecular weight of 321.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 87356365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).