(2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid

C6H8F6N2O6S2 — CID 89216079

IUPAC(2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid
SMILESO=S(O)N1C[C@@](O)(C(F)(F)F)N(S(=O)O)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C6H8F6N2O6S2/c7-5(8,9)3(15)1-13(21(17)18)4(16,6(10,11)12)2-14(3)22(19)20/h15-16H,1-2H2,(H,17,18)(H,19,20)/t3-,4-/m1/s1
InChIKeyVESQVZLTOTUIMK-QWWZWVQMSA-N
MW382.26 g/mol
LogP-0.62
Rot. Bonds2

About (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid

(2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid (PubChem CID 89216079) has the molecular formula C6H8F6N2O6S2 and a molecular weight of 382.26 g/mol. Its IUPAC name is (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid.

Molecular Properties

Compound Name(2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid
PubChem CID89216079
Molecular FormulaC6H8F6N2O6S2
Molecular Weight382.26 g/mol
Exact Mass381.97
IUPAC Name(2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid
SMILESO=S(O)N1C[C@@](O)(C(F)(F)F)N(S(=O)O)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C6H8F6N2O6S2/c7-5(8,9)3(15)1-13(21(17)18)4(16,6(10,11)12)2-14(3)22(19)20/h15-16H,1-2H2,(H,17,18)(H,19,20)/t3-,4-/m1/s1
InChIKeyVESQVZLTOTUIMK-QWWZWVQMSA-N
XLogP-0.62
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid?
The IUPAC name of (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid (CID 89216079) is (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid.
What is the SMILES notation for (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid?
The canonical SMILES for (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid is O=S(O)N1C[C@@](O)(C(F)(F)F)N(S(=O)O)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid?
The InChIKey is VESQVZLTOTUIMK-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H8F6N2O6S2/c7-5(8,9)3(15)1-13(21(17)18)4(16,6(10,11)12)2-14(3)22(19)20/h15-16H,1-2H2,(H,17,18)(H,19,20)/t3-,4-/m1/s1.
What are the key properties of (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid?
(2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid has a molecular weight of 382.26 g/mol, XLogP of -0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid is sourced from PubChem (CID 89216079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).