2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid

C11H13ClO4S — CID 15130541

IUPAC2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-7(2)10(11(13)14)17(15,16)9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
InChIKeyINENCMFZUFWPGV-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.22
Rot. Bonds4

About 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid

2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid (PubChem CID 15130541) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid
PubChem CID15130541
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-7(2)10(11(13)14)17(15,16)9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
InChIKeyINENCMFZUFWPGV-UHFFFAOYSA-N
XLogP2.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenyl)sulfonyl-3-methylbutanoic acid
CID 15130543
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
2-(benzenesulfonyl)-1-(4-chlorophenyl)propan-1-one
CID 62916858
1-chloro-4-(dichloromethylsulfonyl)benzene
CID 759446
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
(2R)-2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylbutanoic acid
CID 119369259
2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 103046661
1-[bis(benzenesulfonyl)methylsulfonyl]-4-chlorobenzene
CID 18790965
(2R)-2-(4-chlorophenyl)sulfonyl-4-methylpentanamide
CID 150685288
2-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64643284
[(4-chlorophenyl)sulfonyl-hydroxymethyl]phosphonic acid
CID 67640023
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid
CID 154582026

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid (CID 15130541) is 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid?
The InChIKey is INENCMFZUFWPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-7(2)10(11(13)14)17(15,16)9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid?
2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid has a molecular weight of 276.74 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 15130541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).