1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate

C7H11F2N2O4S- — CID 58491328

IUPAC1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate
SMILESCN1CCN(C(=O)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C7H12F2N2O4S/c1-10-2-4-11(5-3-10)6(12)7(8,9)16(13,14)15/h2-5H2,1H3,(H,13,14,15)/p-1
InChIKeyDAADSKOUHMAJDZ-UHFFFAOYSA-M
MW257.24 g/mol
LogP-1.10
Rot. Bonds2

About 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate

1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate (PubChem CID 58491328) has the molecular formula C7H11F2N2O4S- and a molecular weight of 257.24 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate
PubChem CID58491328
Molecular FormulaC7H11F2N2O4S-
Molecular Weight257.24 g/mol
Exact Mass257.04
IUPAC Name1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate
SMILESCN1CCN(C(=O)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C7H12F2N2O4S/c1-10-2-4-11(5-3-10)6(12)7(8,9)16(13,14)15/h2-5H2,1H3,(H,13,14,15)/p-1
InChIKeyDAADSKOUHMAJDZ-UHFFFAOYSA-M
XLogP-1.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate (CID 58491328) is 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate is CN1CCN(C(=O)C(F)(F)S(=O)(=O)[O-])CC1.
What is the InChIKey of 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate?
The InChIKey is DAADSKOUHMAJDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12F2N2O4S/c1-10-2-4-11(5-3-10)6(12)7(8,9)16(13,14)15/h2-5H2,1H3,(H,13,14,15)/p-1.
What are the key properties of 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate?
1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate has a molecular weight of 257.24 g/mol, XLogP of -1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate is sourced from PubChem (CID 58491328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).