2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid

C12H15ClO4S — CID 23382710

IUPAC2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
SMILESCCC(C)c1ccc(S(=O)(=O)C(Cl)C(=O)O)cc1
InChIInChI=1S/C12H15ClO4S/c1-3-8(2)9-4-6-10(7-5-9)18(16,17)11(13)12(14)15/h4-8,11H,3H2,1-2H3,(H,14,15)
InChIKeyGUWGVJNWCBSOIB-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.62
Rot. Bonds5

About 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid

2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid (PubChem CID 23382710) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
PubChem CID23382710
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
SMILESCCC(C)c1ccc(S(=O)(=O)C(Cl)C(=O)O)cc1
InChIInChI=1S/C12H15ClO4S/c1-3-8(2)9-4-6-10(7-5-9)18(16,17)11(13)12(14)15/h4-8,11H,3H2,1-2H3,(H,14,15)
InChIKeyGUWGVJNWCBSOIB-UHFFFAOYSA-N
XLogP2.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244774
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263423
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 79790236
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid?
The IUPAC name of 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid (CID 23382710) is 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid?
The canonical SMILES for 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid is CCC(C)c1ccc(S(=O)(=O)C(Cl)C(=O)O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid?
The InChIKey is GUWGVJNWCBSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-3-8(2)9-4-6-10(7-5-9)18(16,17)11(13)12(14)15/h4-8,11H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid?
2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid has a molecular weight of 290.77 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid is sourced from PubChem (CID 23382710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).