2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid

C8H18N2O7S2 — CID 87311373

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid
SMILESO=S(=O)(O)C(CN1CCN(CCO)CC1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O7S2/c11-6-5-9-1-3-10(4-2-9)7-8(18(12,13)14)19(15,16)17/h8,11H,1-7H2,(H,12,13,14)(H,15,16,17)
InChIKeyREBAIWDDRQUXAU-UHFFFAOYSA-N
MW318.37 g/mol
LogP-2.30
Rot. Bonds6

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid (PubChem CID 87311373) has the molecular formula C8H18N2O7S2 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid
PubChem CID87311373
Molecular FormulaC8H18N2O7S2
Molecular Weight318.37 g/mol
Exact Mass318.06
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid
SMILESO=S(=O)(O)C(CN1CCN(CCO)CC1)S(=O)(=O)O
InChIInChI=1S/C8H18N2O7S2/c11-6-5-9-1-3-10(4-2-9)7-8(18(12,13)14)19(15,16)17/h8,11H,1-7H2,(H,12,13,14)(H,15,16,17)
InChIKeyREBAIWDDRQUXAU-UHFFFAOYSA-N
XLogP-2.30
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid (CID 87311373) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid is O=S(=O)(O)C(CN1CCN(CCO)CC1)S(=O)(=O)O.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid?
The InChIKey is REBAIWDDRQUXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O7S2/c11-6-5-9-1-3-10(4-2-9)7-8(18(12,13)14)19(15,16)17/h8,11H,1-7H2,(H,12,13,14)(H,15,16,17).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid?
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid has a molecular weight of 318.37 g/mol, XLogP of -2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1,1-disulfonic acid is sourced from PubChem (CID 87311373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).