2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid

C12H15NO7S — CID 104539577

IUPAC2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO7S/c1-3-11(12(14)15)21(18,19)7-8-4-9(13(16)17)6-10(5-8)20-2/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyXQIKPYIVYYFJQZ-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.38
Rot. Bonds7

About 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid

2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid (PubChem CID 104539577) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
PubChem CID104539577
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO7S/c1-3-11(12(14)15)21(18,19)7-8-4-9(13(16)17)6-10(5-8)20-2/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyXQIKPYIVYYFJQZ-UHFFFAOYSA-N
XLogP1.38
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.38
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

(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81193344
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148806
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
CID 170484219
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
CID 81154560

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid?
The IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid (CID 104539577) is 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid?
The canonical SMILES for 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid is CCC(C(=O)O)S(=O)(=O)Cc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid?
The InChIKey is XQIKPYIVYYFJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-3-11(12(14)15)21(18,19)7-8-4-9(13(16)17)6-10(5-8)20-2/h4-6,11H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid?
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid has a molecular weight of 317.32 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 104539577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).