sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate

C3H2F2N3NaO3S2 — CID 23677820

IUPACsodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate
SMILESNc1nnc(C(F)(F)S(=O)(=O)[O-])s1.[Na+]
InChIInChI=1S/C3H3F2N3O3S2.Na/c4-3(5,13(9,10)11)1-7-8-2(6)12-1;/h(H2,6,8)(H,9,10,11);/q;+1/p-1
InChIKeyYTALPAXRWDOOJN-UHFFFAOYSA-M
MW253.19 g/mol
LogP-3.28
Rot. Bonds2

About sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate

sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate (PubChem CID 23677820) has the molecular formula C3H2F2N3NaO3S2 and a molecular weight of 253.19 g/mol. Its IUPAC name is sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate.

Molecular Properties

Compound Namesodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate
PubChem CID23677820
Molecular FormulaC3H2F2N3NaO3S2
Molecular Weight253.19 g/mol
Exact Mass252.94
IUPAC Namesodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate
SMILESNc1nnc(C(F)(F)S(=O)(=O)[O-])s1.[Na+]
InChIInChI=1S/C3H3F2N3O3S2.Na/c4-3(5,13(9,10)11)1-7-8-2(6)12-1;/h(H2,6,8)(H,9,10,11);/q;+1/p-1
InChIKeyYTALPAXRWDOOJN-UHFFFAOYSA-M
XLogP-3.28
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 5-3.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate?
The IUPAC name of sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate (CID 23677820) is sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate.
What is the SMILES notation for sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate?
The canonical SMILES for sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate is Nc1nnc(C(F)(F)S(=O)(=O)[O-])s1.[Na+].
What is the InChIKey of sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate?
The InChIKey is YTALPAXRWDOOJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H3F2N3O3S2.Na/c4-3(5,13(9,10)11)1-7-8-2(6)12-1;/h(H2,6,8)(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate?
sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate has a molecular weight of 253.19 g/mol, XLogP of -3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5-amino-1,3,4-thiadiazol-2-yl)-difluoromethanesulfonate is sourced from PubChem (CID 23677820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).