sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate

C10H19N2NaO5S — CID 23668818

IUPACsodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate
SMILESCC(=O)OCCN1CCN(CCS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C10H20N2O5S.Na/c1-10(13)17-8-6-11-2-4-12(5-3-11)7-9-18(14,15)16;/h2-9H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyQOCMGIRPKVJJKN-UHFFFAOYSA-M
MW302.33 g/mol
LogP-4.28
Rot. Bonds6

About sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate

sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 23668818) has the molecular formula C10H19N2NaO5S and a molecular weight of 302.33 g/mol. Its IUPAC name is sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate
PubChem CID23668818
Molecular FormulaC10H19N2NaO5S
Molecular Weight302.33 g/mol
Exact Mass302.09
IUPAC Namesodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate
SMILESCC(=O)OCCN1CCN(CCS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C10H20N2O5S.Na/c1-10(13)17-8-6-11-2-4-12(5-3-11)7-9-18(14,15)16;/h2-9H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyQOCMGIRPKVJJKN-UHFFFAOYSA-M
XLogP-4.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-4.28
H-Bond Donors ≤ 50
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 sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate (CID 23668818) is sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate is CC(=O)OCCN1CCN(CCS(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is QOCMGIRPKVJJKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N2O5S.Na/c1-10(13)17-8-6-11-2-4-12(5-3-11)7-9-18(14,15)16;/h2-9H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate?
sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 302.33 g/mol, XLogP of -4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 23668818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).