(2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid

C9H8Cl2N2O6S — CID 104861899

IUPAC(2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl)C(=O)O
InChIInChI=1S/C9H8Cl2N2O6S/c1-4(9(14)15)12-20(18,19)6-3-2-5(10)8(7(6)11)13(16)17/h2-4,12H,1H3,(H,14,15)/t4-/m0/s1
InChIKeyOLSOTBOPYPVCBR-BYPYZUCNSA-N
MW343.14 g/mol
LogP1.65
Rot. Bonds5

About (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid

(2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 104861899) has the molecular formula C9H8Cl2N2O6S and a molecular weight of 343.14 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID104861899
Molecular FormulaC9H8Cl2N2O6S
Molecular Weight343.14 g/mol
Exact Mass341.95
IUPAC Name(2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl)C(=O)O
InChIInChI=1S/C9H8Cl2N2O6S/c1-4(9(14)15)12-20(18,19)6-3-2-5(10)8(7(6)11)13(16)17/h2-4,12H,1H3,(H,14,15)/t4-/m0/s1
InChIKeyOLSOTBOPYPVCBR-BYPYZUCNSA-N
XLogP1.65
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 51.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid (CID 104861899) is (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is OLSOTBOPYPVCBR-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H8Cl2N2O6S/c1-4(9(14)15)12-20(18,19)6-3-2-5(10)8(7(6)11)13(16)17/h2-4,12H,1H3,(H,14,15)/t4-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid?
(2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 343.14 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichloro-3-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 104861899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).