methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate

C12H15IO4S — CID 14112888

IUPACmethyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(C)(I)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15IO4S/c1-9-4-6-10(7-5-9)18(15,16)8-12(2,13)11(14)17-3/h4-7H,8H2,1-3H3
InChIKeyYJOVNWYFKQKOHX-UHFFFAOYSA-N
MW382.22 g/mol
LogP2.14
Rot. Bonds4

About methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate

methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 14112888) has the molecular formula C12H15IO4S and a molecular weight of 382.22 g/mol. Its IUPAC name is methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
PubChem CID14112888
Molecular FormulaC12H15IO4S
Molecular Weight382.22 g/mol
Exact Mass381.97
IUPAC Namemethyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(C)(I)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15IO4S/c1-9-4-6-10(7-5-9)18(15,16)8-12(2,13)11(14)17-3/h4-7H,8H2,1-3H3
InChIKeyYJOVNWYFKQKOHX-UHFFFAOYSA-N
XLogP2.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
CID 79629481
methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
CID 58340324
N-(1-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 17309469
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
methyl 2,5,5-trimethyl-2-(4-methylphenyl)sulfonyloxy-3-oxohexanoate
CID 87460648
1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene
CID 19936239
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide
CID 58340322
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
2-methyl-N-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2-phenylpropanamide
CID 155510283
N-[(4-methylphenyl)sulfonylmethyl]hydroxylamine
CID 71371695

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate (CID 14112888) is methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate is COC(=O)C(C)(I)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is YJOVNWYFKQKOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO4S/c1-9-4-6-10(7-5-9)18(15,16)8-12(2,13)11(14)17-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 382.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 14112888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).