2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate

C8H18N2O6S2 — CID 6992709

IUPAC2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[NH+]1CC[NH+](CCS(=O)(=O)[O-])CC1
InChIInChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
InChIKeyIHPYMWDTONKSCO-UHFFFAOYSA-N
MW302.37 g/mol
LogP-5.14
Rot. Bonds6

About 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate

2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate (PubChem CID 6992709) has the molecular formula C8H18N2O6S2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
PubChem CID6992709
Molecular FormulaC8H18N2O6S2
Molecular Weight302.37 g/mol
Exact Mass302.06
IUPAC Name2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[NH+]1CC[NH+](CCS(=O)(=O)[O-])CC1
InChIInChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
InChIKeyIHPYMWDTONKSCO-UHFFFAOYSA-N
XLogP-5.14
TPSA123.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-5.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(Piperazin-1-yl)ethane-1-sulfonamide
CID 54595802
2-piperazin-1-ylethanesulfonic Acid
CID 447318
2,2'-Piperazine-1,4-diylbisethanesulfonate
CID 3822203
Piperazine-1-propanesulphonic acid
CID 11971145
1-(2-(Methylsulfonyl)ethyl)piperazine
CID 3801959
Piperazine diethanesulfonic acid
CID 22263240
2-(4-Methylpiperazine-1-sulfonyl)ethan-1-amine
CID 22692376
Piperazinediethanesulfonic acid
CID 22719160
sodium N-piperazineethanesulfonate
CID 23377615
N-[2-(4-methylpiperazin-1-yl)ethyl]propane-1-sulfonamide
CID 60703057
N,N-dimethyl-3-(3-methylpiperazin-1-yl)sulfonylpropane-1-sulfonamide
CID 121555234
2-Piperazin-1-ylethanesulfonyl fluoride
CID 158458154

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate (CID 6992709) is 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate is O=S(=O)([O-])CC[NH+]1CC[NH+](CCS(=O)(=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate?
The InChIKey is IHPYMWDTONKSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate?
2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate has a molecular weight of 302.37 g/mol, XLogP of -5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-sulfonatoethyl)piperazine-1,4-diium-1-yl]ethanesulfonate is sourced from PubChem (CID 6992709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).