2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid

C10H10N2O8S — CID 66222005

IUPAC2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O8S/c1-6(10(13)14)21(19,20)5-7-2-3-8(11(15)16)4-9(7)12(17)18/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyDXMYFWCXUIZKPW-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.89
Rot. Bonds6

About 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid

2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid (PubChem CID 66222005) has the molecular formula C10H10N2O8S and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
PubChem CID66222005
Molecular FormulaC10H10N2O8S
Molecular Weight318.26 g/mol
Exact Mass318.02
IUPAC Name2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O8S/c1-6(10(13)14)21(19,20)5-7-2-3-8(11(15)16)4-9(7)12(17)18/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyDXMYFWCXUIZKPW-UHFFFAOYSA-N
XLogP0.89
TPSA157.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 43247131
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide
CID 59537450
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid (CID 66222005) is 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid?
The InChIKey is DXMYFWCXUIZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O8S/c1-6(10(13)14)21(19,20)5-7-2-3-8(11(15)16)4-9(7)12(17)18/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid?
2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid has a molecular weight of 318.26 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 66222005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).