sodium N-(3,3,3-trifluoropropyl)sulfamate

C3H5F3NNaO3S — CID 23705471

IUPACsodium N-(3,3,3-trifluoropropyl)sulfamate
SMILESO=S(=O)([O-])NCCC(F)(F)F.[Na+]
InChIInChI=1S/C3H6F3NO3S.Na/c4-3(5,6)1-2-7-11(8,9)10;/h7H,1-2H2,(H,8,9,10);/q;+1/p-1
InChIKeyMJEMMUIZNFANGU-UHFFFAOYSA-M
MW215.13 g/mol
LogP-3.01
Rot. Bonds3

About sodium N-(3,3,3-trifluoropropyl)sulfamate

sodium N-(3,3,3-trifluoropropyl)sulfamate (PubChem CID 23705471) has the molecular formula C3H5F3NNaO3S and a molecular weight of 215.13 g/mol. Its IUPAC name is sodium N-(3,3,3-trifluoropropyl)sulfamate.

Molecular Properties

Compound Namesodium N-(3,3,3-trifluoropropyl)sulfamate
PubChem CID23705471
Molecular FormulaC3H5F3NNaO3S
Molecular Weight215.13 g/mol
Exact Mass214.98
IUPAC Namesodium N-(3,3,3-trifluoropropyl)sulfamate
SMILESO=S(=O)([O-])NCCC(F)(F)F.[Na+]
InChIInChI=1S/C3H6F3NO3S.Na/c4-3(5,6)1-2-7-11(8,9)10;/h7H,1-2H2,(H,8,9,10);/q;+1/p-1
InChIKeyMJEMMUIZNFANGU-UHFFFAOYSA-M
XLogP-3.01
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-3-(sulfinatoamino)propane
CID 17933131
Difluoroethylsulfamide
CID 112695841
3,3,3-Trifluoropropylsulfamic acid
CID 17804131
N-(1,2,2-trifluoroethyl)sulfamoyl chloride
CID 21867276
sodium;N-(2,2,2-trifluoroethyl)sulfamate
CID 23705466
potassium;N-(3,3,3-trifluoropropyl)sulfamate
CID 23705469
sodium;N-(1,1,1-trifluoropropan-2-yl)sulfamate
CID 23707325
N-(2,2-difluoroethyl)sulfamate
CID 86632791
2,2-Difluoroethylsulfamic acid
CID 86632792
1,1,1-Trifluoro-2-(sulfamoylamino)ethane
CID 87272721
trifluoromethyl N-ethylsulfamate
CID 91451951
N-(2,2-difluoroethyl)sulfamoyl chloride
CID 114958413

Frequently Asked Questions

What is the IUPAC name of sodium N-(3,3,3-trifluoropropyl)sulfamate?
The IUPAC name of sodium N-(3,3,3-trifluoropropyl)sulfamate (CID 23705471) is sodium N-(3,3,3-trifluoropropyl)sulfamate.
What is the SMILES notation for sodium N-(3,3,3-trifluoropropyl)sulfamate?
The canonical SMILES for sodium N-(3,3,3-trifluoropropyl)sulfamate is O=S(=O)([O-])NCCC(F)(F)F.[Na+].
What is the InChIKey of sodium N-(3,3,3-trifluoropropyl)sulfamate?
The InChIKey is MJEMMUIZNFANGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6F3NO3S.Na/c4-3(5,6)1-2-7-11(8,9)10;/h7H,1-2H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium N-(3,3,3-trifluoropropyl)sulfamate?
sodium N-(3,3,3-trifluoropropyl)sulfamate has a molecular weight of 215.13 g/mol, XLogP of -3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(3,3,3-trifluoropropyl)sulfamate is sourced from PubChem (CID 23705471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).