2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid

C16H17N3O8S2 — CID 87649945

IUPAC2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid
SMILESCC(=NNc1ccc(Oc2ccc(S(C)(=O)=O)cn2)cc1OS(C)(=O)=O)C(=O)O
InChIInChI=1S/C16H17N3O8S2/c1-10(16(20)21)18-19-13-6-4-11(8-14(13)27-29(3,24)25)26-15-7-5-12(9-17-15)28(2,22)23/h4-9,19H,1-3H3,(H,20,21)
InChIKeyGHPJIOQJHDIIJG-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.49
Rot. Bonds8

About 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid

2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid (PubChem CID 87649945) has the molecular formula C16H17N3O8S2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid
PubChem CID87649945
Molecular FormulaC16H17N3O8S2
Molecular Weight443.46 g/mol
Exact Mass443.05
IUPAC Name2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid
SMILESCC(=NNc1ccc(Oc2ccc(S(C)(=O)=O)cn2)cc1OS(C)(=O)=O)C(=O)O
InChIInChI=1S/C16H17N3O8S2/c1-10(16(20)21)18-19-13-6-4-11(8-14(13)27-29(3,24)25)26-15-7-5-12(9-17-15)28(2,22)23/h4-9,19H,1-3H3,(H,20,21)
InChIKeyGHPJIOQJHDIIJG-UHFFFAOYSA-N
XLogP1.49
TPSA161.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid?
The IUPAC name of 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid (CID 87649945) is 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid.
What is the SMILES notation for 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid?
The canonical SMILES for 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid is CC(=NNc1ccc(Oc2ccc(S(C)(=O)=O)cn2)cc1OS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid?
The InChIKey is GHPJIOQJHDIIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O8S2/c1-10(16(20)21)18-19-13-6-4-11(8-14(13)27-29(3,24)25)26-15-7-5-12(9-17-15)28(2,22)23/h4-9,19H,1-3H3,(H,20,21).
What are the key properties of 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid?
2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid has a molecular weight of 443.46 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoic acid is sourced from PubChem (CID 87649945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).