2-(phenylsulfonimidoyl)butanoic acid

C10H13NO3S — CID 86629473

IUPAC2-(phenylsulfonimidoyl)butanoic acid
SMILES[H]N=S(=O)(c1ccccc1)C(CC)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-2-9(10(12)13)15(11,14)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13)
InChIKeyLHSAJCFQCGDBLA-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.96
Rot. Bonds4

About 2-(phenylsulfonimidoyl)butanoic acid

2-(phenylsulfonimidoyl)butanoic acid (PubChem CID 86629473) has the molecular formula C10H13NO3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-(phenylsulfonimidoyl)butanoic acid.

Molecular Properties

Compound Name2-(phenylsulfonimidoyl)butanoic acid
PubChem CID86629473
Molecular FormulaC10H13NO3S
Molecular Weight227.29 g/mol
Exact Mass227.06
IUPAC Name2-(phenylsulfonimidoyl)butanoic acid
SMILES[H]N=S(=O)(c1ccccc1)C(CC)C(=O)O
InChIInChI=1S/C10H13NO3S/c1-2-9(10(12)13)15(11,14)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13)
InChIKeyLHSAJCFQCGDBLA-UHFFFAOYSA-N
XLogP1.96
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(phenylsulfonimidoyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-chlorosulfonylbutanoic acid
CID 21454133
2-(1-oxo-1-phenylpropan-2-yl)sulfonylbutanoic acid
CID 82180677
benzenesulfonic acid;propanoic acid
CID 6713682
2-methylpropanoyl 2-(benzenesulfonyl)butanoate
CID 174779709
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
2-methylsulfonylbutanoic acid
CID 18360997
benzenesulfonic acid;benzoic acid;heptane-3,5-diol
CID 90416494
ethylsulfonylbenzene;phenol
CID 174951751
2-(phenylsulfonimidoyl)acetic acid
CID 87165039
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
2-(benzenesulfonyl)pentan-3-ol
CID 62918399

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfonimidoyl)butanoic acid?
The IUPAC name of 2-(phenylsulfonimidoyl)butanoic acid (CID 86629473) is 2-(phenylsulfonimidoyl)butanoic acid.
What is the SMILES notation for 2-(phenylsulfonimidoyl)butanoic acid?
The canonical SMILES for 2-(phenylsulfonimidoyl)butanoic acid is [H]N=S(=O)(c1ccccc1)C(CC)C(=O)O.
What is the InChIKey of 2-(phenylsulfonimidoyl)butanoic acid?
The InChIKey is LHSAJCFQCGDBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-2-9(10(12)13)15(11,14)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13).
What are the key properties of 2-(phenylsulfonimidoyl)butanoic acid?
2-(phenylsulfonimidoyl)butanoic acid has a molecular weight of 227.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfonimidoyl)butanoic acid is sourced from PubChem (CID 86629473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).