2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid

C11H13NO6S — CID 64915526

IUPAC2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
SMILESCC(CS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13NO6S/c1-8(11(13)14)6-19(17,18)7-9-3-2-4-10(5-9)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyYAOOBWPQDLHOPW-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.23
Rot. Bonds6

About 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid

2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid (PubChem CID 64915526) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
PubChem CID64915526
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
SMILESCC(CS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H13NO6S/c1-8(11(13)14)6-19(17,18)7-9-3-2-4-10(5-9)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyYAOOBWPQDLHOPW-UHFFFAOYSA-N
XLogP1.23
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.23
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

3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 107349553
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
sodium 2-(3-nitrophenyl)acetate
CID 20571503
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid (CID 64915526) is 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid is CC(CS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid?
The InChIKey is YAOOBWPQDLHOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-8(11(13)14)6-19(17,18)7-9-3-2-4-10(5-9)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid?
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid has a molecular weight of 287.29 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 64915526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).