2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid

C11H12BrNO5S — CID 114048897

IUPAC2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)Cc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H12BrNO5S/c1-11(2,10(14)15)19(18)6-7-4-3-5-8(9(7)12)13(16)17/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyKBOXPFLXKSUUFA-UHFFFAOYSA-N
MW350.19 g/mol
LogP2.47
Rot. Bonds5

About 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid

2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 114048897) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID114048897
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)Cc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H12BrNO5S/c1-11(2,10(14)15)19(18)6-7-4-3-5-8(9(7)12)13(16)17/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyKBOXPFLXKSUUFA-UHFFFAOYSA-N
XLogP2.47
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81227808
3-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 106189932
2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 114048937
2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
CID 114048733
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 114048769
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 114110903
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
CID 114048741
2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid
CID 113457485
3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
CID 66116166
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 62740425

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid (CID 114048897) is 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)Cc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is KBOXPFLXKSUUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-11(2,10(14)15)19(18)6-7-4-3-5-8(9(7)12)13(16)17/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 350.19 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 114048897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).