carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

C9H20N2O7S — CID 87057696

IUPACcarbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESO=C(O)O.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.CH2O3/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;2-1(3)4/h11H,1-8H2,(H,12,13,14);(H2,2,3,4)
InChIKeyCXZDJAWAWYTXOL-UHFFFAOYSA-N
MW300.33 g/mol
LogP-1.29
Rot. Bonds5

About carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (PubChem CID 87057696) has the molecular formula C9H20N2O7S and a molecular weight of 300.33 g/mol. Its IUPAC name is carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Namecarbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
PubChem CID87057696
Molecular FormulaC9H20N2O7S
Molecular Weight300.33 g/mol
Exact Mass300.10
IUPAC Namecarbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESO=C(O)O.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.CH2O3/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;2-1(3)4/h11H,1-8H2,(H,12,13,14);(H2,2,3,4)
InChIKeyCXZDJAWAWYTXOL-UHFFFAOYSA-N
XLogP-1.29
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
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 carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (CID 87057696) is carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is O=C(O)O.O=S(=O)(O)CCN1CCN(CCO)CC1.
What is the InChIKey of carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The InChIKey is CXZDJAWAWYTXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S.CH2O3/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;2-1(3)4/h11H,1-8H2,(H,12,13,14);(H2,2,3,4).
What are the key properties of carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid has a molecular weight of 300.33 g/mol, XLogP of -1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 87057696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).