bis(2,2,2-trifluoroethyl)sulfamic acid

C4H5F6NO3S — CID 139534708

IUPACbis(2,2,2-trifluoroethyl)sulfamic acid
SMILESO=S(=O)(O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C4H5F6NO3S/c5-3(6,7)1-11(15(12,13)14)2-4(8,9)10/h1-2H2,(H,12,13,14)
InChIKeyVDOJAIHMSIPEJU-UHFFFAOYSA-N
MW261.14 g/mol
LogP1.22
Rot. Bonds3

About bis(2,2,2-trifluoroethyl)sulfamic acid

bis(2,2,2-trifluoroethyl)sulfamic acid (PubChem CID 139534708) has the molecular formula C4H5F6NO3S and a molecular weight of 261.14 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl)sulfamic acid.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl)sulfamic acid
PubChem CID139534708
Molecular FormulaC4H5F6NO3S
Molecular Weight261.14 g/mol
Exact Mass260.99
IUPAC Namebis(2,2,2-trifluoroethyl)sulfamic acid
SMILESO=S(=O)(O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C4H5F6NO3S/c5-3(6,7)1-11(15(12,13)14)2-4(8,9)10/h1-2H2,(H,12,13,14)
InChIKeyVDOJAIHMSIPEJU-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(2,2,2-trifluoroethyl)sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl)sulfamic acid?
The IUPAC name of bis(2,2,2-trifluoroethyl)sulfamic acid (CID 139534708) is bis(2,2,2-trifluoroethyl)sulfamic acid.
What is the SMILES notation for bis(2,2,2-trifluoroethyl)sulfamic acid?
The canonical SMILES for bis(2,2,2-trifluoroethyl)sulfamic acid is O=S(=O)(O)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl)sulfamic acid?
The InChIKey is VDOJAIHMSIPEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F6NO3S/c5-3(6,7)1-11(15(12,13)14)2-4(8,9)10/h1-2H2,(H,12,13,14).
What are the key properties of bis(2,2,2-trifluoroethyl)sulfamic acid?
bis(2,2,2-trifluoroethyl)sulfamic acid has a molecular weight of 261.14 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl)sulfamic acid is sourced from PubChem (CID 139534708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).