1,2,2-trifluoroethenylsulfamic acid

C2H2F3NO3S — CID 147457738

IUPAC1,2,2-trifluoroethenylsulfamic acid
SMILESO=S(=O)(O)NC(F)=C(F)F
InChIInChI=1S/C2H2F3NO3S/c3-1(4)2(5)6-10(7,8)9/h6H,(H,7,8,9)
InChIKeyDZIAAFUKXHUGHG-UHFFFAOYSA-N
MW177.10 g/mol
LogP0.41
Rot. Bonds2

About 1,2,2-trifluoroethenylsulfamic acid

1,2,2-trifluoroethenylsulfamic acid (PubChem CID 147457738) has the molecular formula C2H2F3NO3S and a molecular weight of 177.10 g/mol. Its IUPAC name is 1,2,2-trifluoroethenylsulfamic acid.

Molecular Properties

Compound Name1,2,2-trifluoroethenylsulfamic acid
PubChem CID147457738
Molecular FormulaC2H2F3NO3S
Molecular Weight177.10 g/mol
Exact Mass176.97
IUPAC Name1,2,2-trifluoroethenylsulfamic acid
SMILESO=S(=O)(O)NC(F)=C(F)F
InChIInChI=1S/C2H2F3NO3S/c3-1(4)2(5)6-10(7,8)9/h6H,(H,7,8,9)
InChIKeyDZIAAFUKXHUGHG-UHFFFAOYSA-N
XLogP0.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.10
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonofluoridoylsulfamic acid
CID 176893814
sodium;hydride;(2,2,2-trifluoroacetyl)sulfamic acid
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(2-amino-3-oxobutanoyl)sulfamic acid
CID 88601839
(2-sulfanylacetyl)sulfamic acid
CID 164896299
cerium;sulfuric acid;zirconium
CID 173164366
phosphane;sulfuric acid;zirconium
CID 174478235
nickel;sulfuric acid;zirconium
CID 173349442
methane;sulfuric acid;zirconium
CID 174991893
sulfuric acid;titanium;zirconium
CID 174852888
sulfuric acid;zirconium;tetrahydrate
CID 172810172
2,3,4-trioxo-4-(sulfoamino)butanoic acid
CID 154703002

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trifluoroethenylsulfamic acid?
The IUPAC name of 1,2,2-trifluoroethenylsulfamic acid (CID 147457738) is 1,2,2-trifluoroethenylsulfamic acid.
What is the SMILES notation for 1,2,2-trifluoroethenylsulfamic acid?
The canonical SMILES for 1,2,2-trifluoroethenylsulfamic acid is O=S(=O)(O)NC(F)=C(F)F.
What is the InChIKey of 1,2,2-trifluoroethenylsulfamic acid?
The InChIKey is DZIAAFUKXHUGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2F3NO3S/c3-1(4)2(5)6-10(7,8)9/h6H,(H,7,8,9).
What are the key properties of 1,2,2-trifluoroethenylsulfamic acid?
1,2,2-trifluoroethenylsulfamic acid has a molecular weight of 177.10 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trifluoroethenylsulfamic acid is sourced from PubChem (CID 147457738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).