1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid

C9H18N2O8S2 — CID 126477356

IUPAC1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C7H16N2O4S2.C2H2O4/c1-3-15(12,13)9-6-4-8(5-7-9)14(2,10)11;3-1(4)2(5)6/h3-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOJDGODWCLIAKCX-UHFFFAOYSA-N
MW346.38 g/mol
LogP-1.93
Rot. Bonds3

About 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid

1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid (PubChem CID 126477356) has the molecular formula C9H18N2O8S2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid
PubChem CID126477356
Molecular FormulaC9H18N2O8S2
Molecular Weight346.38 g/mol
Exact Mass346.05
IUPAC Name1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O
InChIInChI=1S/C7H16N2O4S2.C2H2O4/c1-3-15(12,13)9-6-4-8(5-7-9)14(2,10)11;3-1(4)2(5)6/h3-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOJDGODWCLIAKCX-UHFFFAOYSA-N
XLogP-1.93
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid (CID 126477356) is 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid is CCS(=O)(=O)N1CCN(S(C)(=O)=O)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid?
The InChIKey is OJDGODWCLIAKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O4S2.C2H2O4/c1-3-15(12,13)9-6-4-8(5-7-9)14(2,10)11;3-1(4)2(5)6/h3-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid?
1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid has a molecular weight of 346.38 g/mol, XLogP of -1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-methylsulfonylpiperazine;oxalic acid is sourced from PubChem (CID 126477356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).