4,4,4-trifluorobutylsulfamic acid

C4H8F3NO3S — CID 175160357

IUPAC4,4,4-trifluorobutylsulfamic acid
SMILESO=S(=O)(O)NCCCC(F)(F)F
InChIInChI=1S/C4H8F3NO3S/c5-4(6,7)2-1-3-8-12(9,10)11/h8H,1-3H2,(H,9,10,11)
InChIKeyZRMULAWPKLZASD-UHFFFAOYSA-N
MW207.17 g/mol
LogP0.72
Rot. Bonds4

About 4,4,4-trifluorobutylsulfamic acid

4,4,4-trifluorobutylsulfamic acid (PubChem CID 175160357) has the molecular formula C4H8F3NO3S and a molecular weight of 207.17 g/mol. Its IUPAC name is 4,4,4-trifluorobutylsulfamic acid.

Molecular Properties

Compound Name4,4,4-trifluorobutylsulfamic acid
PubChem CID175160357
Molecular FormulaC4H8F3NO3S
Molecular Weight207.17 g/mol
Exact Mass207.02
IUPAC Name4,4,4-trifluorobutylsulfamic acid
SMILESO=S(=O)(O)NCCCC(F)(F)F
InChIInChI=1S/C4H8F3NO3S/c5-4(6,7)2-1-3-8-12(9,10)11/h8H,1-3H2,(H,9,10,11)
InChIKeyZRMULAWPKLZASD-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutylsulfamic acid?
The IUPAC name of 4,4,4-trifluorobutylsulfamic acid (CID 175160357) is 4,4,4-trifluorobutylsulfamic acid.
What is the SMILES notation for 4,4,4-trifluorobutylsulfamic acid?
The canonical SMILES for 4,4,4-trifluorobutylsulfamic acid is O=S(=O)(O)NCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutylsulfamic acid?
The InChIKey is ZRMULAWPKLZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO3S/c5-4(6,7)2-1-3-8-12(9,10)11/h8H,1-3H2,(H,9,10,11).
What are the key properties of 4,4,4-trifluorobutylsulfamic acid?
4,4,4-trifluorobutylsulfamic acid has a molecular weight of 207.17 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutylsulfamic acid is sourced from PubChem (CID 175160357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).