sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate

C7H3F6N2NaO3S — CID 102006553

IUPACsodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate
SMILESO=S(=O)([O-])Nc1cc(C(F)(F)F)nc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C7H4F6N2O3S.Na/c8-6(9,10)4-1-3(15-19(16,17)18)2-5(14-4)7(11,12)13;/h1-2H,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeySSQAYFPPMNPGQG-UHFFFAOYSA-M
MW332.16 g/mol
LogP-1.00
Rot. Bonds2

About sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate

sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate (PubChem CID 102006553) has the molecular formula C7H3F6N2NaO3S and a molecular weight of 332.16 g/mol. Its IUPAC name is sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate.

Molecular Properties

Compound Namesodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate
PubChem CID102006553
Molecular FormulaC7H3F6N2NaO3S
Molecular Weight332.16 g/mol
Exact Mass331.97
IUPAC Namesodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate
SMILESO=S(=O)([O-])Nc1cc(C(F)(F)F)nc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C7H4F6N2O3S.Na/c8-6(9,10)4-1-3(15-19(16,17)18)2-5(14-4)7(11,12)13;/h1-2H,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeySSQAYFPPMNPGQG-UHFFFAOYSA-M
XLogP-1.00
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 5-1.00
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 sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate?
The IUPAC name of sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate (CID 102006553) is sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate.
What is the SMILES notation for sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate?
The canonical SMILES for sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate is O=S(=O)([O-])Nc1cc(C(F)(F)F)nc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate?
The InChIKey is SSQAYFPPMNPGQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4F6N2O3S.Na/c8-6(9,10)4-1-3(15-19(16,17)18)2-5(14-4)7(11,12)13;/h1-2H,(H,14,15)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate?
sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate has a molecular weight of 332.16 g/mol, XLogP of -1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[2,6-bis(trifluoromethyl)-4-pyridinyl]sulfamate is sourced from PubChem (CID 102006553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).