methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate

C8H17N2O4S+ — CID 86611201

IUPACmethyl 3-piperazin-4-ium-1-ylsulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CC[NH2+]CC1
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10/h9H,2-7H2,1H3/p+1
InChIKeyVQLHBMNUKKVLEU-UHFFFAOYSA-O
MW237.30 g/mol
LogP-2.24
Rot. Bonds4

About methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate

methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate (PubChem CID 86611201) has the molecular formula C8H17N2O4S+ and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-piperazin-4-ium-1-ylsulfonylpropanoate
PubChem CID86611201
Molecular FormulaC8H17N2O4S+
Molecular Weight237.30 g/mol
Exact Mass237.09
IUPAC Namemethyl 3-piperazin-4-ium-1-ylsulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)N1CC[NH2+]CC1
InChIInChI=1S/C8H16N2O4S/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10/h9H,2-7H2,1H3/p+1
InChIKeyVQLHBMNUKKVLEU-UHFFFAOYSA-O
XLogP-2.24
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate?
The IUPAC name of methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate (CID 86611201) is methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate.
What is the SMILES notation for methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate?
The canonical SMILES for methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate is COC(=O)CCS(=O)(=O)N1CC[NH2+]CC1.
What is the InChIKey of methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate?
The InChIKey is VQLHBMNUKKVLEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O4S/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10/h9H,2-7H2,1H3/p+1.
What are the key properties of methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate?
methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate has a molecular weight of 237.30 g/mol, XLogP of -2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate is sourced from PubChem (CID 86611201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).