2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid

C12H15NO6S — CID 81229652

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCOc1ccc(CS(=O)C(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO6S/c1-12(2,11(14)15)20(18)7-8-4-5-10(19-3)9(6-8)13(16)17/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyRVEXUJCHIKTBAX-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.72
Rot. Bonds6

About 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid

2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 81229652) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID81229652
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCOc1ccc(CS(=O)C(C)(C)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO6S/c1-12(2,11(14)15)20(18)7-8-4-5-10(19-3)9(6-8)13(16)17/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyRVEXUJCHIKTBAX-UHFFFAOYSA-N
XLogP1.72
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.72
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

(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81227808
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
CID 87118165
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
CID 155692185
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid (CID 81229652) is 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid is COc1ccc(CS(=O)C(C)(C)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is RVEXUJCHIKTBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-12(2,11(14)15)20(18)7-8-4-5-10(19-3)9(6-8)13(16)17/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 301.32 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 81229652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).