1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid

C7H12F2N2O4S — CID 58491329

IUPAC1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid
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)
InChIKeyDAADSKOUHMAJDZ-UHFFFAOYSA-N
MW258.25 g/mol
LogP-0.76
Rot. Bonds2

About 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid

1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid (PubChem CID 58491329) has the molecular formula C7H12F2N2O4S and a molecular weight of 258.25 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid
PubChem CID58491329
Molecular FormulaC7H12F2N2O4S
Molecular Weight258.25 g/mol
Exact Mass258.05
IUPAC Name1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid
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)
InChIKeyDAADSKOUHMAJDZ-UHFFFAOYSA-N
XLogP-0.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid (CID 58491329) is 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid 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-oxoethanesulfonic acid?
The InChIKey is DAADSKOUHMAJDZ-UHFFFAOYSA-N. 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).
What are the key properties of 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid?
1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid has a molecular weight of 258.25 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonic acid is sourced from PubChem (CID 58491329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).