2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid

C7H12F2N2O4S — CID 43521603

IUPAC2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C7H12F2N2O4S/c8-7(9)16(14,15)11-3-1-10(2-4-11)5-6(12)13/h7H,1-5H2,(H,12,13)
InChIKeyWZURMMCLLRCVBO-UHFFFAOYSA-N
MW258.25 g/mol
LogP-0.76
Rot. Bonds4

About 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid

2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid (PubChem CID 43521603) has the molecular formula C7H12F2N2O4S and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid
PubChem CID43521603
Molecular FormulaC7H12F2N2O4S
Molecular Weight258.25 g/mol
Exact Mass258.05
IUPAC Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C7H12F2N2O4S/c8-7(9)16(14,15)11-3-1-10(2-4-11)5-6(12)13/h7H,1-5H2,(H,12,13)
InChIKeyWZURMMCLLRCVBO-UHFFFAOYSA-N
XLogP-0.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid (CID 43521603) is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid?
The InChIKey is WZURMMCLLRCVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O4S/c8-7(9)16(14,15)11-3-1-10(2-4-11)5-6(12)13/h7H,1-5H2,(H,12,13).
What are the key properties of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid?
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid has a molecular weight of 258.25 g/mol, XLogP of -0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).