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

C8H17ClN2O4S — CID 66872294

IUPACmethyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride
SMILESCOC(=O)CCS(=O)(=O)N1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C8H16N2O4S.ClH/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10;/h9H,2-7H2,1H3;1H
InChIKeyYCJJUNYEUMJIHI-UHFFFAOYSA-N
MW272.75 g/mol
LogP-5.24
Rot. Bonds4

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

methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride (PubChem CID 66872294) has the molecular formula C8H17ClN2O4S and a molecular weight of 272.75 g/mol. Its IUPAC name is methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride.

Molecular Properties

Compound Namemethyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride
PubChem CID66872294
Molecular FormulaC8H17ClN2O4S
Molecular Weight272.75 g/mol
Exact Mass272.06
IUPAC Namemethyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride
SMILESCOC(=O)CCS(=O)(=O)N1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C8H16N2O4S.ClH/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10;/h9H,2-7H2,1H3;1H
InChIKeyYCJJUNYEUMJIHI-UHFFFAOYSA-N
XLogP-5.24
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 5-5.24
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 chloride?
The IUPAC name of methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride (CID 66872294) is methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride.
What is the SMILES notation for methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride?
The canonical SMILES for methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride is COC(=O)CCS(=O)(=O)N1CC[NH2+]CC1.[Cl-].
What is the InChIKey of methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride?
The InChIKey is YCJJUNYEUMJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S.ClH/c1-14-8(11)2-7-15(12,13)10-5-3-9-4-6-10;/h9H,2-7H2,1H3;1H.
What are the key properties of methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride?
methyl 3-piperazin-4-ium-1-ylsulfonylpropanoate chloride has a molecular weight of 272.75 g/mol, XLogP of -5.24, 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 chloride is sourced from PubChem (CID 66872294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).