2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid

C11H13NO7S — CID 43247131

IUPAC2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C11H13NO7S/c1-7(11(13)14)20(17,18)6-8-5-9(12(15)16)3-4-10(8)19-2/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyOBPUDBWRHOWOFO-UHFFFAOYSA-N
MW303.29 g/mol
LogP0.99
Rot. Bonds6

About 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid

2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid (PubChem CID 43247131) has the molecular formula C11H13NO7S and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
PubChem CID43247131
Molecular FormulaC11H13NO7S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C11H13NO7S/c1-7(11(13)14)20(17,18)6-8-5-9(12(15)16)3-4-10(8)19-2/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyOBPUDBWRHOWOFO-UHFFFAOYSA-N
XLogP0.99
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
CID 66222005
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
(2-methoxy-5-nitrophenyl)-propan-2-ylcarbamic acid
CID 57351837
1-methoxy-2-(2-methylpropoxymethyl)-4-nitrobenzene
CID 91621448
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid (CID 43247131) is 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid is COc1ccc([N+](=O)[O-])cc1CS(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid?
The InChIKey is OBPUDBWRHOWOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7S/c1-7(11(13)14)20(17,18)6-8-5-9(12(15)16)3-4-10(8)19-2/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid?
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid has a molecular weight of 303.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 43247131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).