2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid

C11H13NO6S — CID 104572128

IUPAC2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO6S/c1-3-8(11(13)14)9-5-4-7(19(2,17)18)6-10(9)12(15)16/h4-6,8H,3H2,1-2H3,(H,13,14)
InChIKeyOZNNKSJBIAOPHH-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.58
Rot. Bonds5

About 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid

2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid (PubChem CID 104572128) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
PubChem CID104572128
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO6S/c1-3-8(11(13)14)9-5-4-7(19(2,17)18)6-10(9)12(15)16/h4-6,8H,3H2,1-2H3,(H,13,14)
InChIKeyOZNNKSJBIAOPHH-UHFFFAOYSA-N
XLogP1.58
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
CID 103594649
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
CID 126536411

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid?
The IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid (CID 104572128) is 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid is CCC(C(=O)O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid?
The InChIKey is OZNNKSJBIAOPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-3-8(11(13)14)9-5-4-7(19(2,17)18)6-10(9)12(15)16/h4-6,8H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid?
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid has a molecular weight of 287.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid is sourced from PubChem (CID 104572128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).