1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid

C10H20N2O6S2 — CID 87621632

IUPAC1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid
SMILESO=S(=O)(O)CCN1CCN(CC2(S(=O)(=O)O)CC2)CC1
InChIInChI=1S/C10H20N2O6S2/c13-19(14,15)8-7-11-3-5-12(6-4-11)9-10(1-2-10)20(16,17)18/h1-9H2,(H,13,14,15)(H,16,17,18)
InChIKeyJVZZZOVDTXYLBI-UHFFFAOYSA-N
MW328.41 g/mol
LogP-1.09
Rot. Bonds6

About 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid

1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid (PubChem CID 87621632) has the molecular formula C10H20N2O6S2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid.

Molecular Properties

Compound Name1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid
PubChem CID87621632
Molecular FormulaC10H20N2O6S2
Molecular Weight328.41 g/mol
Exact Mass328.08
IUPAC Name1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid
SMILESO=S(=O)(O)CCN1CCN(CC2(S(=O)(=O)O)CC2)CC1
InChIInChI=1S/C10H20N2O6S2/c13-19(14,15)8-7-11-3-5-12(6-4-11)9-10(1-2-10)20(16,17)18/h1-9H2,(H,13,14,15)(H,16,17,18)
InChIKeyJVZZZOVDTXYLBI-UHFFFAOYSA-N
XLogP-1.09
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-1.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid?
The IUPAC name of 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid (CID 87621632) is 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid.
What is the SMILES notation for 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid?
The canonical SMILES for 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid is O=S(=O)(O)CCN1CCN(CC2(S(=O)(=O)O)CC2)CC1.
What is the InChIKey of 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid?
The InChIKey is JVZZZOVDTXYLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O6S2/c13-19(14,15)8-7-11-3-5-12(6-4-11)9-10(1-2-10)20(16,17)18/h1-9H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid?
1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid has a molecular weight of 328.41 g/mol, XLogP of -1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid is sourced from PubChem (CID 87621632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).