2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid

C9H8N2O7S — CID 66222017

IUPAC2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O7S/c12-9(13)5-19(18)4-6-1-2-7(10(14)15)3-8(6)11(16)17/h1-3H,4-5H2,(H,12,13)
InChIKeyQVAZMTHOSKCZII-UHFFFAOYSA-N
MW288.24 g/mol
LogP0.84
Rot. Bonds6

About 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid

2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid (PubChem CID 66222017) has the molecular formula C9H8N2O7S and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid
PubChem CID66222017
Molecular FormulaC9H8N2O7S
Molecular Weight288.24 g/mol
Exact Mass288.01
IUPAC Name2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid
SMILESO=C(O)CS(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O7S/c12-9(13)5-19(18)4-6-1-2-7(10(14)15)3-8(6)11(16)17/h1-3H,4-5H2,(H,12,13)
InChIKeyQVAZMTHOSKCZII-UHFFFAOYSA-N
XLogP0.84
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 50.84
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

(2,4-dinitrophenyl)methanesulfinyl chloride
CID 141082202
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
bis(2-hydroxyethyl)azanium;2-(2,4-dinitrophenyl)ethanethioate
CID 23623566
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)
CID 10372757
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid (CID 66222017) is 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid is O=C(O)CS(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid?
The InChIKey is QVAZMTHOSKCZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O7S/c12-9(13)5-19(18)4-6-1-2-7(10(14)15)3-8(6)11(16)17/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid?
2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid has a molecular weight of 288.24 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)methylsulfinyl]acetic acid is sourced from PubChem (CID 66222017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).