(2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid

C10H11Cl2NO5S — CID 167787091

IUPAC(2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid
SMILESCc1ccc(S(=O)(=O)NO[C@@H](C)C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C10H11Cl2NO5S/c1-5-3-4-7(9(12)8(5)11)19(16,17)13-18-6(2)10(14)15/h3-4,6,13H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyVTRIDRNTDCSMHY-LURJTMIESA-N
MW328.17 g/mol
LogP1.98
Rot. Bonds5

About (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid

(2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid (PubChem CID 167787091) has the molecular formula C10H11Cl2NO5S and a molecular weight of 328.17 g/mol. Its IUPAC name is (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid
PubChem CID167787091
Molecular FormulaC10H11Cl2NO5S
Molecular Weight328.17 g/mol
Exact Mass326.97
IUPAC Name(2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid
SMILESCc1ccc(S(=O)(=O)NO[C@@H](C)C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C10H11Cl2NO5S/c1-5-3-4-7(9(12)8(5)11)19(16,17)13-18-6(2)10(14)15/h3-4,6,13H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyVTRIDRNTDCSMHY-LURJTMIESA-N
XLogP1.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid?
The IUPAC name of (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid (CID 167787091) is (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid is Cc1ccc(S(=O)(=O)NO[C@@H](C)C(=O)O)c(Cl)c1Cl.
What is the InChIKey of (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid?
The InChIKey is VTRIDRNTDCSMHY-LURJTMIESA-N. The full InChI is InChI=1S/C10H11Cl2NO5S/c1-5-3-4-7(9(12)8(5)11)19(16,17)13-18-6(2)10(14)15/h3-4,6,13H,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid?
(2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid has a molecular weight of 328.17 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid is sourced from PubChem (CID 167787091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).